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3334-67-6 molecular structure
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3-[(3-methoxyphenyl)amino]propanoic acid

ChemBase ID: 256512
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
C(=O)(CCNc1cc(OC)ccc1)O
Canonical SMILES:
COc1cccc(c1)NCCC(=O)O
InChI:
InChI=1S/C10H13NO3/c1-14-9-4-2-3-8(7-9)11-6-5-10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13)
InChIKey:
GXUUIWAHDCGIFS-UHFFFAOYSA-N

Cite this record

CBID:256512 http://www.chembase.cn/molecule-256512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-methoxyphenyl)amino]propanoic acid
IUPAC Traditional name
3-[(3-methoxyphenyl)amino]propanoic acid
Synonyms
3-[(3-methoxyphenyl)amino]propanoic acid
CAS Number
3334-67-6
MDL Number
MFCD09755092
PubChem SID
164312422
PubChem CID
17244971

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-36512 external link Add to cart Please log in.
Data Source Data ID
PubChem 17244971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4064648  H Acceptors
H Donor LogD (pH = 5.5) -0.24785562 
LogD (pH = 7.4) -1.8465482  Log P 0.064163744 
Molar Refractivity 53.499 cm3 Polarizability 20.044239 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
Hydrophobicity(logP)
1.402 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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