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467235-04-7 molecular structure
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4-amino-3-[(propan-2-yl)amino]benzoic acid

ChemBase ID: 806156
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
c1(C(=O)O)cc(c(cc1)N)NC(C)C
Canonical SMILES:
CC(Nc1cc(ccc1N)C(=O)O)C
InChI:
InChI=1S/C10H14N2O2/c1-6(2)12-9-5-7(10(13)14)3-4-8(9)11/h3-6,12H,11H2,1-2H3,(H,13,14)
InChIKey:
AWFDIXGNUASTED-UHFFFAOYSA-N

Cite this record

CBID:806156 http://www.chembase.cn/molecule-806156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-[(propan-2-yl)amino]benzoic acid
IUPAC Traditional name
4-amino-3-(isopropylamino)benzoic acid
Synonyms
4-AMINO-3-(ISOPROPYLAMINO)BENZOIC ACID
CAS Number
467235-04-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23476 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23476 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2832637  H Acceptors
H Donor LogD (pH = 5.5) 0.44239777 
LogD (pH = 7.4) -0.92066556  Log P 0.4934393 
Molar Refractivity 57.3758 cm3 Polarizability 20.46598 Å3
Polar Surface Area 75.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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