Home > Compound List > Compound details
5438-07-3 molecular structure
click picture or here to close

2-amino-2-phenylbutanoic acid

ChemBase ID: 153010
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
CCC(c1ccccc1)(C(=O)O)N
Canonical SMILES:
CCC(c1ccccc1)(C(=O)O)N
InChI:
InChI=1S/C10H13NO2/c1-2-10(11,9(12)13)8-6-4-3-5-7-8/h3-7H,2,11H2,1H3,(H,12,13)
InChIKey:
UBXUDSPYIGPGGP-UHFFFAOYSA-N

Cite this record

CBID:153010 http://www.chembase.cn/molecule-153010.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-phenylbutanoic acid
IUPAC Traditional name
2-amino-2-phenylbutanoic acid
Synonyms
2-amino-2-phenylbutanoic acid
2-Amino-2-phenylbutyric acid
2-氨基-2-苯基丁酸
CAS Number
5438-07-3
EC Number
226-616-1
MDL Number
MFCD00038162
PubChem SID
24877737
162247151
PubChem CID
89317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3530853  H Acceptors
H Donor LogD (pH = 5.5) -0.5174998 
LogD (pH = 7.4) -0.5243274  Log P -0.5175209 
Molar Refractivity 49.5986 cm3 Polarizability 19.723633 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
276-280 °C (dec.)(lit.) expand Show data source
285 - 287°C expand Show data source
Hydrophobicity(logP)
-0.8 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
rat ... Scn1a(81574) expand Show data source
Purity
95% expand Show data source
96% expand Show data source
Linear Formula
C6H5C(NH2)(CO2H)C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 530255 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle