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832681-49-9 molecular structure
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2-(4-cyclopropaneamidophenyl)acetic acid

ChemBase ID: 283905
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
C(=O)(C1CC1)Nc1ccc(CC(=O)O)cc1
Canonical SMILES:
O=C(C1CC1)Nc1ccc(cc1)CC(=O)O
InChI:
InChI=1S/C12H13NO3/c14-11(15)7-8-1-5-10(6-2-8)13-12(16)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,13,16)(H,14,15)
InChIKey:
BVWJWGOECZCPCT-UHFFFAOYSA-N

Cite this record

CBID:283905 http://www.chembase.cn/molecule-283905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-cyclopropaneamidophenyl)acetic acid
IUPAC Traditional name
(4-cyclopropaneamidophenyl)acetic acid
Synonyms
2-(4-cyclopropaneamidophenyl)acetic acid
{4-[(cyclopropylcarbonyl)amino]phenyl}acetic acid
CAS Number
832681-49-9
MDL Number
MFCD06091613
PubChem SID
180669436
PubChem CID
1255957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1255957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.885512  H Acceptors
H Donor LogD (pH = 5.5) 0.0088380715 
LogD (pH = 7.4) -1.5925153  Log P 1.6285007 
Molar Refractivity 59.6278 cm3 Polarizability 22.376976 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
189 - 191°C expand Show data source
Hydrophobicity(logP)
1.017 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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