methyl 3-amino-4-(cyclopropylmethoxy)benzoate

• ChemBase ID: 50234
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1cc(c(OCC2CC2)cc1)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)OCC1CC1
• InChI: InChI=1S/C12H15NO3/c1-15-12(14)9-4-5-11(10(13)6-9)16-7-8-2-3-8/h4-6,8H,2-3,7,13H2,1H3
• InChIKey: NSJBZYWLAYCFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(cyclopropylmethoxy)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(cyclopropylmethoxy)benzoate
• Synonyms: Methyl 3-amino-4-(cyclopropylmethoxy)benzoate

Database IDs

• MDL Number: MFCD09054788
• PubChem SID: 162054997
• PubChem CID: 43560609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7696162
• LogD (pH = 7.4): 1.7706891
• Log P: 1.7707028
• Molar Refractivity: 61.1889 cm^3
• Polarizability: 23.214018 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false