5-amino-2-chloro-N-methylbenzamide hydrochloride

• ChemBase ID: 260778
• Molecular Formular: C8H10Cl2N2O
• Molecular Mass: 221.0838
• Monoisotopic Mass: 220.01701831
• SMILES: c1(C(=O)NC)c(ccc(c1)N)Cl.Cl
• Canonical SMILES: CNC(=O)c1cc(N)ccc1Cl.Cl
• InChI: InChI=1S/C8H9ClN2O.ClH/c1-11-8(12)6-4-5(10)2-3-7(6)9;/h2-4H,10H2,1H3,(H,11,12);1H
• InChIKey: ALTZCBCZKRPCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-methylbenzamide hydrochloride
• IUPAC Traditional name: 5-amino-2-chloro-N-methylbenzamide hydrochloride
• Synonyms: 5-amino-2-chloro-N-methylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD12197239
• PubChem SID: 164316688
• PubChem CID: 45791630

CALCULATED PROPERTIES

• Acid pKa: 13.597844
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82211304
• LogD (pH = 7.4): 0.8226735
• Log P: 0.8226809
• Molar Refractivity: 49.5383 cm^3
• Polarizability: 18.050602 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.0050

Product Information

• Purity: 95%