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66493-39-8 molecular structure
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4-{[(tert-butoxy)carbonyl]amino}benzoic acid

ChemBase ID: 38799
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(Nc1ccc(cc1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKey:
ZJDBQMWMDZEONW-UHFFFAOYSA-N

Cite this record

CBID:38799 http://www.chembase.cn/molecule-38799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(tert-butoxy)carbonyl]amino}benzoic acid
IUPAC Traditional name
4-[(tert-butoxycarbonyl)amino]benzoic acid
Synonyms
Boc-4-aminobenzoic acid
4-[(tert-butoxycarbonyl)amino]benzoic acid
4-(Boc-amino)benzoic acid
N-tert-Butoxycarbonyl-4-aminobenzoic acid
4-(Boc-amino)benzoic acid
Boc-4-Abz-OH
4-((tert-Butoxycarbonyl)amino)benzoic acid
4-(叔丁氧羰基氨基)苯甲酸
N-Boc-4-氨基苯甲酸
CAS Number
66493-39-8
MDL Number
MFCD00037428
Beilstein Number
2115614
PubChem SID
161002106
24849274
PubChem CID
2755931

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1167707  H Acceptors
H Donor LogD (pH = 5.5) 1.1440426 
LogD (pH = 7.4) -0.54653245  Log P 2.5417898 
Molar Refractivity 63.6064 cm3 Polarizability 23.793444 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~200 °C (dec.) expand Show data source
193 - 195°C expand Show data source
ca 193°C dec. expand Show data source
Hydrophobicity(logP)
2.831 expand Show data source
Storage Warning
IRRITANT 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
(CH3)3CO2CNHC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15299 external link
Other Notes
BOC-protected derivative of PABA.1
Packaging
5, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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