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MFCD12771614 molecular structure
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3-amino-4-(propan-2-yloxy)benzoic acid

ChemBase ID: 120069
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(OC(C)C)cc1)N)O
Canonical SMILES:
CC(Oc1ccc(cc1N)C(=O)O)C
InChI:
InChI=1S/C10H13NO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,11H2,1-2H3,(H,12,13)
InChIKey:
YIAGHMRDAHWMKF-UHFFFAOYSA-N

Cite this record

CBID:120069 http://www.chembase.cn/molecule-120069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-(propan-2-yloxy)benzoic acid
IUPAC Traditional name
3-amino-4-isopropoxybenzoic acid
Synonyms
3-amino-4-isopropoxybenzoic acid
3-amino-4-(propan-2-yloxy)benzoic acid
MDL Number
MFCD12771614
PubChem SID
162214422
PubChem CID
37912732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37912732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0714397  H Acceptors
H Donor LogD (pH = 5.5) 0.8267338 
LogD (pH = 7.4) -0.90924656  Log P 1.2762333 
Molar Refractivity 53.6452 cm3 Polarizability 20.016632 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
115 - 117°C expand Show data source
Hydrophobicity(logP)
2.04 expand Show data source
Purity
95% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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