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5472-70-8 molecular structure
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2-amino-3-(3-methylphenyl)propanoic acid

ChemBase ID: 288895
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
O=C(O)C(N)Cc1cccc(C)c1
Canonical SMILES:
OC(=O)C(Cc1cccc(c1)C)N
InChI:
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKey:
JZRBSTONIYRNRI-UHFFFAOYSA-N

Cite this record

CBID:288895 http://www.chembase.cn/molecule-288895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(3-methylphenyl)propanoic acid
IUPAC Traditional name
3-methylphenylalanine
Synonyms
2-Amino-3-(m-tolyl)propanoic acid
CAS Number
5472-70-8
MDL Number
MFCD05227937
PubChem SID
180674426
PubChem CID
225441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD21382 Please log in.
Data Source Data ID
PubChem 225441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5799816  H Acceptors
H Donor LogD (pH = 5.5) -0.67102534 
LogD (pH = 7.4) -0.6741862  Log P -0.6708284 
Molar Refractivity 50.1575 cm3 Polarizability 19.650732 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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