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7314-43-4 molecular structure
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2-amino-2-(3-methoxyphenyl)acetic acid

ChemBase ID: 118001
Molecular Formular: C9H11NO3
Molecular Mass: 181.18854
Monoisotopic Mass: 181.07389322
SMILES and InChIs

SMILES:
C(=O)(C(c1cc(OC)ccc1)N)O
Canonical SMILES:
COc1cccc(c1)C(C(=O)O)N
InChI:
InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
InChIKey:
UMKVNPOZWRHJPM-UHFFFAOYSA-N

Cite this record

CBID:118001 http://www.chembase.cn/molecule-118001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(3-methoxyphenyl)acetic acid
IUPAC Traditional name
amino(3-methoxyphenyl)acetic acid
Synonyms
2-amino-2-(3-methoxyphenyl)acetic acid
amino(3-methoxyphenyl)acetic acid
AMINO-(3-METHOXY-PHENYL)-ACETIC ACID
CAS Number
7314-43-4
MDL Number
MFCD02662407
PubChem SID
162099101
PubChem CID
265441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 265441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8497807  H Acceptors
H Donor LogD (pH = 5.5) -1.630683 
LogD (pH = 7.4) -1.6472161  Log P -1.6307094 
Molar Refractivity 46.8245 cm3 Polarizability 18.578417 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
198 - 200°C expand Show data source
Partition Coefficient
-1.61773 expand Show data source
Hydrophobicity(logP)
-1.776 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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