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943-80-6 molecular structure
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(2S)-2-amino-3-(4-aminophenyl)propanoic acid

ChemBase ID: 77376
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
N[C@@H](Cc1ccc(cc1)N)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)N
InChI:
InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
InChIKey:
CMUHFUGDYMFHEI-QMMMGPOBSA-N

Cite this record

CBID:77376 http://www.chembase.cn/molecule-77376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-aminophenyl)propanoic acid
IUPAC Traditional name
4-amino-phenylalanine
p-aminophenylalanine
Synonyms
4-Amino-L-phenylalanine
p-AMINOPHENYL ALANINE
(S)-2-Amino-3-(4-aminophenyl)propionic acid
H-Phe(4-NH2)-OH
4-Amino-L-phenylalanine
4-氨基-L-苯基丙氨酸
CAS Number
943-80-6
2410-24-4
MDL Number
MFCD00069927
PubChem SID
162042249
PubChem CID
151001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 151001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5364622  H Acceptors
H Donor LogD (pH = 5.5) -2.1933882 
LogD (pH = 7.4) -2.0189147  Log P -2.0212572 
Molar Refractivity 49.8167 cm3 Polarizability 19.034864 Å3
Polar Surface Area 89.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205975 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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