methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride

• ChemBase ID: 294687
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: Cl.COC(=O)c1c(Cl)ccc(CN)c1
• Canonical SMILES: COC(=O)c1cc(CN)ccc1Cl.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c1-13-9(12)7-4-6(5-11)2-3-8(7)10;/h2-4H,5,11H2,1H3;1H
• InChIKey: RVCZOTOWWCOGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride
• IUPAC Traditional name: methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride
• Synonyms: Methyl 5-(aminomethyl)-2-chlorobenzoate hydrochloride

Database IDs

• CAS Number: 90942-47-5
• PubChem SID: 180680218
• PubChem CID: 66524840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2435355
• LogD (pH = 7.4): -0.08389479
• Log P: 1.7065359
• Molar Refractivity: 51.3615 cm^3
• Polarizability: 20.018105 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%