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4370-95-0 molecular structure
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3-amino-2-phenylpropanoic acid

ChemBase ID: 796961
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(C(=O)O)(c1ccccc1)CN
Canonical SMILES:
NCC(c1ccccc1)C(=O)O
InChI:
InChI=1S/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKey:
LRCYAJZPDFSJPQ-UHFFFAOYSA-N

Cite this record

CBID:796961 http://www.chembase.cn/molecule-796961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-phenylpropanoic acid
IUPAC Traditional name
3-amino-2-phenylpropanoic acid
Synonyms
(2-AMinoMethyl)phenylacetic acid
3-AMINO-2-PHENYLPROPANOIC ACID
CAS Number
4370-95-0
40851-65-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9206731  H Acceptors
H Donor LogD (pH = 5.5) -1.5054492 
LogD (pH = 7.4) -1.4975243  Log P -1.4969053 
Molar Refractivity 45.3723 cm3 Polarizability 17.885477 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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