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511240-22-5 molecular structure
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methyl 3-amino-4-[(propan-2-yl)amino]benzoate

ChemBase ID: 74159
Molecular Formular: C11H16N2O2
Molecular Mass: 208.25694
Monoisotopic Mass: 208.12117776
SMILES and InChIs

SMILES:
O(C(=O)c1cc(c(cc1)NC(C)C)N)C
Canonical SMILES:
COC(=O)c1ccc(c(c1)N)NC(C)C
InChI:
InChI=1S/C11H16N2O2/c1-7(2)13-10-5-4-8(6-9(10)12)11(14)15-3/h4-7,13H,12H2,1-3H3
InChIKey:
HLELQEAHNDLXDC-UHFFFAOYSA-N

Cite this record

CBID:74159 http://www.chembase.cn/molecule-74159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-[(propan-2-yl)amino]benzoate
IUPAC Traditional name
methyl 3-amino-4-(isopropylamino)benzoate
Synonyms
Methyl 3-amino-4-(isopropylamino)benzoate
CAS Number
511240-22-5
MDL Number
MFCD01570644
PubChem SID
162039078
PubChem CID
2736795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3865427  LogD (pH = 7.4) 1.3938638 
Log P 1.393958  Molar Refractivity 62.1449 cm3
Polarizability 22.553318 Å3 Polar Surface Area 64.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-106°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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