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150-13-0 molecular structure
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4-aminobenzoic acid

ChemBase ID: 2103
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
Nc1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)N
InChI:
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKey:
ALYNCZNDIQEVRV-UHFFFAOYSA-N

Cite this record

CBID:2103 http://www.chembase.cn/molecule-2103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminobenzoic acid
IUPAC Traditional name
sunbrella
4-aminobenzoic acid
Synonyms
para-Aminobenzoic acid
p-Aminobenzoic acid
Vitamin Bx
Bacterial vitamin H1
4-Aminobenzoic Acid
Vitamin Bx
Vitamin H1
4-Aminobenzoic acid
PABA
4-Aminobenzoic acid
p-AMINOBENZOIC ACID
H-4-Abz-OH
p-Aminobenzoic Acid
Bacterial Vitamin H1
p-Carboxyaniline
p-Carboxyphenylamine
Actipol
Amben
Pabacyd
Pabafilm
Trichochromogenic Factor
Vitamin H'
维生素 Bx
维生素 H1
4-氨基苯甲酸
CAS Number
150-13-0
EC Number
205-753-0
MDL Number
MFCD00007894
Beilstein Number
471605
Merck Index
14423
PubChem SID
22435039
24866888
24845985
24867830
24891403
160965557
46504695
PubChem CID
978
CHEBI ID
30753
CHEMBL
542
Chemspider ID
953
DrugBank ID
DB02362
KEGG ID
D02456
Unique Ingredient Identifier
TL2TJE8QTX
Wikipedia Title
4-Aminobenzoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.7698936  H Acceptors
H Donor LogD (pH = 5.5) -0.026663689 
LogD (pH = 7.4) -1.7997302  Log P 0.8019028 
Molar Refractivity 38.0146 cm3 Polarizability 13.808248 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.78  LOG S -1.49 
Solubility (Water) 4.41e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 g/170 mL (25 °C)
1 g/90 mL (90 °C) in water
expand Show data source
6.11 mg/mL at 30 oC [YALKOWSKY,SH & HE,Y (2003)] expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
White-grey crystals expand Show data source
Melting Point
185-189 °C expand Show data source
186 to 189 °C expand Show data source
186-188 °C expand Show data source
186-188°C expand Show data source
186-189 °C expand Show data source
187–189 °C expand Show data source
187-189 °C(lit.) expand Show data source
ca 187°C dec. expand Show data source
Boiling Point
340°C expand Show data source
Density
1.374 expand Show data source
1.374 g/ml expand Show data source
1.374 g/mL expand Show data source
1.374 g/mL at 25 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.83 [HANSCH,C ET AL. (1995)] expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C), Desiccate, Protect from light expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
RTECS
DG1400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/37/38-43 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
≥98.0% (HPLC) expand Show data source
≥98.0% (HPLC/NT) expand Show data source
≥99% expand Show data source
≥99% (alkalimetric) expand Show data source
≥99.0% (HPLC) expand Show data source
98% expand Show data source
98.5-100.2% expand Show data source
99% expand Show data source
99.5-100.2% g/mL expand Show data source
Grade
analytical standard expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
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Packaging
ampule of 1000 mg expand Show data source
Ignition Residue
≤0.5% (as SO4) expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Purified By
sublimation expand Show data source
Linear Formula
H2NC6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02102569 external link
Free Acid
White crystalline powder
Purity: 99+%
MP Biomedicals - 02194619 external link
Free Acid
Cell Culture Reagent
White crystalline powder
Purity: 99+%
DrugBank - DB02362 external link
Item Information
Drug Groups experimental
Description A member of the vitamin B complex. It used to be common in sunscreening agents until found to also be a sensitizer. The potassium salt is used therapeutically in fibrotic skin disorders. [PubChem]
Sigma Aldrich - A9878 external link
Packaging
5, 25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 429767 external link
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 100536 external link
Packaging
1 kg in poly drum
50, 250 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 06930 external link
Other Notes
Paper chromatography of nicotinic acid derivatives - PABA in a spray for the detection of tertiary pyridine compounds1
Toronto Research Chemicals - A591500 external link
Widely distributed in nature as a B complex factor. Baker’s yeast contains 5 to 6 ppm, brewer’s yeast from 10 to 100 ppm.Occurs free and in ester form.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Robbins, M.L., et al.: J. Immunol., 64, 431 (1950)
  • • Roshick, C., et al.: J. Biol. Chem., 275, 38111 (1950)
  • • He, J., et al.: Chem. Biol., 10, 1225 (1950)
  • • Jiang, W., et al.: Science, 316, 1188 (1950)
  • • Zocher, G., et al.: J. Mol. Biol., 373, 65 (1950)
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PATENTS

PATENTS

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INTERNET

INTERNET

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