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138165-77-2 molecular structure
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(3S)-3-amino-4-phenylbutanoic acid hydrochloride

ChemBase ID: 797246
Molecular Formular: C10H14ClNO2
Molecular Mass: 215.67666
Monoisotopic Mass: 215.07130637
SMILES and InChIs

SMILES:
Cl.C(=O)(C[C@H](Cc1ccccc1)N)O
Canonical SMILES:
N[C@@H](Cc1ccccc1)CC(=O)O.Cl
InChI:
InChI=1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1
InChIKey:
MQTMGKGSJOPWJW-FVGYRXGTSA-N

Cite this record

CBID:797246 http://www.chembase.cn/molecule-797246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-4-phenylbutanoic acid hydrochloride
IUPAC Traditional name
(3S)-3-amino-4-phenylbutanoic acid hydrochloride
Synonyms
(S)-3-AMino-4-phenylbutanoic acid hydrochloride
CAS Number
138165-77-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6467 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6467 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1492352  H Acceptors
H Donor LogD (pH = 5.5) -1.1156572 
LogD (pH = 7.4) -1.1009502  Log P -1.1007895 
Molar Refractivity 49.7406 cm3 Polarizability 19.72792 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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