methyl 2-amino-5-(propan-2-yloxy)benzoate hydrochloride

• ChemBase ID: 271894
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(C(=O)OC)c(ccc(c1)OC(C)C)N.Cl
• Canonical SMILES: COC(=O)c1cc(ccc1N)OC(C)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-7(2)15-8-4-5-10(12)9(6-8)11(13)14-3;/h4-7H,12H2,1-3H3;1H
• InChIKey: XQOUFNCVMJQUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(propan-2-yloxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-5-isopropoxybenzoate hydrochloride
• Synonyms: methyl 2-amino-5-(propan-2-yloxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD18089450
• PubChem SID: 164327804
• PubChem CID: 50988565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4125888
• LogD (pH = 7.4): 2.413497
• Log P: 2.4135087
• Molar Refractivity: 58.4143 cm^3
• Polarizability: 22.098255 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%