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131690-60-3 molecular structure
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(3S)-3-amino-3-(4-chlorophenyl)propanoic acid

ChemBase ID: 812655
Molecular Formular: C9H10ClNO2
Molecular Mass: 199.6342
Monoisotopic Mass: 199.04000625
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1ccc(cc1)Cl)N)O
Canonical SMILES:
N[C@H](c1ccc(cc1)Cl)CC(=O)O
InChI:
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey:
BXGDBHAMTMMNTO-QMMMGPOBSA-N

Cite this record

CBID:812655 http://www.chembase.cn/molecule-812655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(4-chlorophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(4-chlorophenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(4-CHLORO-PHENYL)-PROPIONIC ACID
CAS Number
131690-60-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33090 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33090 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4235363  H Acceptors
H Donor LogD (pH = 5.5) -0.7877234 
LogD (pH = 7.4) -0.7863742  Log P -0.7854437 
Molar Refractivity 49.7904 cm3 Polarizability 19.779696 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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