4-amino-2-chloro-N-cyclopropylbenzamide

• ChemBase ID: 123802
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)NC1CC1
• InChI: InChI=1S/C10H11ClN2O/c11-9-5-6(12)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7H,2-3,12H2,(H,13,14)
• InChIKey: XNNFLYUPGKETEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-cyclopropylbenzamide
• IUPAC Traditional name: 4-amino-2-chloro-N-cyclopropylbenzamide
• Synonyms: 4-amino-2-chloro-N-cyclopropylbenzamide

Database IDs

• MDL Number: MFCD09046069
• PubChem SID: 162218155
• PubChem CID: 16773706

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2875154
• LogD (pH = 7.4): 1.2882363
• Log P: 1.2882454
• Molar Refractivity: 56.7495 cm^3
• Polarizability: 21.008467 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.468448
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.22

Product Information

• Purity: 95%