5-(aminomethyl)-2-chloroaniline dihydrochloride

• ChemBase ID: 241449
• Molecular Formular: C7H11Cl3N2
• Molecular Mass: 229.53464
• Monoisotopic Mass: 227.9987814
• SMILES: c1(c(ccc(c1)CN)Cl)N.Cl.Cl
• Canonical SMILES: NCc1ccc(c(c1)N)Cl.Cl.Cl
• InChI: InChI=1S/C7H9ClN2.2ClH/c8-6-2-1-5(4-9)3-7(6)10;;/h1-3H,4,9-10H2;2*1H
• InChIKey: GGRUHFCZFKLAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2-chloroaniline dihydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-2-chloroaniline dihydrochloride
• Synonyms: 5-(aminomethyl)-2-chloroaniline dihydrochloride

Database IDs

• MDL Number: MFCD03424326
• PubChem SID: 164297359
• PubChem CID: 13465098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.120221
• LogD (pH = 7.4): -1.2333375
• Log P: 0.874133
• Molar Refractivity: 44.0366 cm^3
• Polarizability: 16.695765 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.86

Product Information

• Purity: 95%