2-amino-5-chloro-N-(cyclopropylmethyl)benzamide

• ChemBase ID: 78947
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: N(C(=O)c1cc(ccc1N)Cl)CC1CC1
• Canonical SMILES: O=C(c1cc(Cl)ccc1N)NCC1CC1
• InChI: InChI=1S/C11H13ClN2O/c12-8-3-4-10(13)9(5-8)11(15)14-6-7-1-2-7/h3-5,7H,1-2,6,13H2,(H,14,15)
• InChIKey: PPJVOAZQMCAIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-N-(cyclopropylmethyl)benzamide
• IUPAC Traditional name: 2-amino-5-chloro-N-(cyclopropylmethyl)benzamide
• Synonyms: N1-Cyclopropylmethyl-2-amino-5-chlorobenzamide; 2-Amino-5-chloro-N-(cyclopropylmethyl)benzamide

Database IDs

• MDL Number: MFCD00117273
• PubChem SID: 162043710
• PubChem CID: 2774479

CALCULATED PROPERTIES

• Acid pKa: 14.934436
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2530835
• LogD (pH = 7.4): 2.2532558
• Log P: 2.2532582
• Molar Refractivity: 61.4803 cm^3
• Polarizability: 22.814829 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%