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167479-78-9 molecular structure
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(2R)-2-amino-3-(4-cyanophenyl)propanoic acid

ChemBase ID: 78121
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
O=C([C@@H](Cc1ccc(cc1)C#N)N)O
Canonical SMILES:
N[C@@H](C(=O)O)Cc1ccc(cc1)C#N
InChI:
InChI=1S/C10H10N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1
InChIKey:
KWIPUXXIFQQMKN-SECBINFHSA-N

Cite this record

CBID:78121 http://www.chembase.cn/molecule-78121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(4-cyanophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(4-cyanophenyl)propanoic acid
Synonyms
(R)-2-Amino-3-(4-cyanophenyl)propanoic acid
(2S)-2-Amino-3-(4-cyanophenyl)propanoic acid
4-Cyano-L-phenylalanine 99%
CAS Number
167479-78-9
263396-44-7
MDL Number
MFCD00270364
PubChem SID
162042942
PubChem CID
1501864

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1961069  H Acceptors
H Donor LogD (pH = 5.5) -1.3288964 
LogD (pH = 7.4) -1.3327204  Log P -1.3289015 
Molar Refractivity 50.8379 cm3 Polarizability 19.72638 Å3
Polar Surface Area 87.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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