4-amino-2-chloro-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 242783
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1(C(=O)NCC2OCCC2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)NCC1CCCO1
• InChI: InChI=1S/C12H15ClN2O2/c13-11-6-8(14)3-4-10(11)12(16)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
• InChIKey: UBSJLGYOTPPQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-amino-2-chloro-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-amino-2-chloro-N-(oxolan-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD09731758
• PubChem SID: 164298693
• PubChem CID: 16785015

CALCULATED PROPERTIES

• Acid pKa: 14.318311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2405903
• LogD (pH = 7.4): 1.2412614
• Log P: 1.24127
• Molar Refractivity: 67.793 cm^3
• Polarizability: 25.399803 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.636

Product Information

• Purity: 95%