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4066-39-1 molecular structure
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2-amino-3-(furan-2-yl)propanoic acid

ChemBase ID: 248331
Molecular Formular: C7H9NO3
Molecular Mass: 155.15126
Monoisotopic Mass: 155.05824315
SMILES and InChIs

SMILES:
C(=O)(C(Cc1occc1)N)O
Canonical SMILES:
OC(=O)C(Cc1ccco1)N
InChI:
InChI=1S/C7H9NO3/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)
InChIKey:
RXZQHZDTHUUJQJ-UHFFFAOYSA-N

Cite this record

CBID:248331 http://www.chembase.cn/molecule-248331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(furan-2-yl)propanoic acid
IUPAC Traditional name
2-amino-3-(furan-2-yl)propanoic acid
Synonyms
2-amino-3-(furan-2-yl)propanoic acid
3-(2-furyl)alanine
CAS Number
4066-39-1
MDL Number
MFCD06656854
MFCD01860886
PubChem SID
164304241
PubChem CID
11040913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11040913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9870129  H Acceptors
H Donor LogD (pH = 5.5) -2.3531523 
LogD (pH = 7.4) -2.3597186  Log P -2.3532622 
Molar Refractivity 37.6176 cm3 Polarizability 14.820438 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Hydrophobicity(logP)
-2.38 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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