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131829-49-7 molecular structure
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(3S)-3-amino-3-(furan-2-yl)propanoic acid

ChemBase ID: 812256
Molecular Formular: C7H9NO3
Molecular Mass: 155.15126
Monoisotopic Mass: 155.05824315
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1occc1)N)O
Canonical SMILES:
OC(=O)C[C@@H](c1ccco1)N
InChI:
InChI=1S/C7H9NO3/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)/t5-/m0/s1
InChIKey:
YIKVKIOGYSPIMP-YFKPBYRVSA-N

Cite this record

CBID:812256 http://www.chembase.cn/molecule-812256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(furan-2-yl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(furan-2-yl)propanoic acid
Synonyms
(S)-3-AMINO-3-(2-FURYL)-PROPIONIC ACID
CAS Number
131829-49-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32095 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32095 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5526402  H Acceptors
H Donor LogD (pH = 5.5) -2.3309774 
LogD (pH = 7.4) -2.3619714  Log P -2.3292232 
Molar Refractivity 37.3765 cm3 Polarizability 14.8187275 Å3
Polar Surface Area 76.46 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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