methyl 4-(aminomethyl)-3-chlorobenzoate hydrobromide

• ChemBase ID: 814619
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: Br.c1(C(=O)OC)cc(c(cc1)CN)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)CN.Br
• InChI: InChI=1S/C9H10ClNO2.BrH/c1-13-9(12)6-2-3-7(5-11)8(10)4-6;/h2-4H,5,11H2,1H3;1H
• InChIKey: CDBIKPPWAJQYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)-3-chlorobenzoate hydrobromide
• IUPAC Traditional name: methyl 4-(aminomethyl)-3-chlorobenzoate hydrobromide
• Synonyms: methyl 4-(aminomethyl)-3-chlorobenzoate hydrobromide

Database IDs

• CAS Number: 939980-25-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2108613
• LogD (pH = 7.4): 0.0665758
• Log P: 1.7065359
• Molar Refractivity: 51.3615 cm^3
• Polarizability: 20.003883 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%