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116702-65-9 molecular structure
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3-amino-2-[(4-methylphenyl)amino]benzoic acid

ChemBase ID: 78513
Molecular Formular: C14H14N2O2
Molecular Mass: 242.27316
Monoisotopic Mass: 242.1055277
SMILES and InChIs

SMILES:
N(c1ccc(cc1)C)c1c(cccc1C(=O)O)N
Canonical SMILES:
Cc1ccc(cc1)Nc1c(N)cccc1C(=O)O
InChI:
InChI=1S/C14H14N2O2/c1-9-5-7-10(8-6-9)16-13-11(14(17)18)3-2-4-12(13)15/h2-8,16H,15H2,1H3,(H,17,18)
InChIKey:
GTTBSDNXVFGONG-UHFFFAOYSA-N

Cite this record

CBID:78513 http://www.chembase.cn/molecule-78513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-[(4-methylphenyl)amino]benzoic acid
IUPAC Traditional name
3-amino-2-[(4-methylphenyl)amino]benzoic acid
Synonyms
3-Carboxy-N2-(4-methylphenyl)benzene-1,2-diamine
3-Amino-2-(4-methylphenylamino)benzoic acid
CAS Number
116702-65-9
MDL Number
MFCD08056210
PubChem SID
162043279
PubChem CID
16740478

DATA SOURCES

DATA SOURCES

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Apollo Scientific
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Data Source Data ID
PubChem 16740478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5845675  H Acceptors
H Donor LogD (pH = 5.5) 3.0733895 
LogD (pH = 7.4) 1.3011138  Log P 3.9194217 
Molar Refractivity 71.542 cm3 Polarizability 26.286911 Å3
Polar Surface Area 75.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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