2-amino-N-(prop-2-yn-1-yl)benzamide hydrochloride

• ChemBase ID: 260127
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c1(C(=O)NCC#C)c(N)cccc1.Cl
• Canonical SMILES: C#CCNC(=O)c1ccccc1N.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c1-2-7-12-10(13)8-5-3-4-6-9(8)11;/h1,3-6H,7,11H2,(H,12,13);1H
• InChIKey: NCJUWHABCQGOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(prop-2-yn-1-yl)benzamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(prop-2-yn-1-yl)benzamide hydrochloride
• Synonyms: 2-amino-N-(prop-2-yn-1-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD12197124
• PubChem SID: 164316037
• PubChem CID: 45791502

CALCULATED PROPERTIES

• Acid pKa: 15.251608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0959269
• LogD (pH = 7.4): 1.0967093
• Log P: 1.0967193
• Molar Refractivity: 52.3137 cm^3
• Polarizability: 18.726976 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%