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54941-46-7 molecular structure
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2-(3-amino-4-methylphenyl)acetic acid

ChemBase ID: 78294
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
O=C(Cc1cc(c(cc1)C)N)O
Canonical SMILES:
OC(=O)Cc1ccc(c(c1)N)C
InChI:
InChI=1S/C9H11NO2/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5,10H2,1H3,(H,11,12)
InChIKey:
FLLXYLUUMOMPQI-UHFFFAOYSA-N

Cite this record

CBID:78294 http://www.chembase.cn/molecule-78294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-amino-4-methylphenyl)acetic acid
IUPAC Traditional name
(3-amino-4-methylphenyl)acetic acid
Synonyms
2-Amino-4-(carboxymethyl)toluene
5-(Carboxymethyl)-2-methylaniline
3-Amino-4-methylphenylacetic acid
CAS Number
54941-46-7
PubChem SID
162043068
PubChem CID
21072868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR18017 external link Add to cart Please log in.
Data Source Data ID
PubChem 21072868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5386047  H Acceptors
H Donor LogD (pH = 5.5) 0.37649867 
LogD (pH = 7.4) -1.2754481  Log P 0.66698354 
Molar Refractivity 47.1072 cm3 Polarizability 17.429045 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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