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

• ChemBase ID: 42449
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(C(=O)NCC#C)c(N)cccc1
• Canonical SMILES: C#CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C10H10N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h1,3-6H,7,11H2,(H,12,13)
• InChIKey: PTBKEYHFNHZYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: 2-amino-N-(prop-2-yn-1-yl)benzamide
• Synonyms: 2-Amino-N-(2-propynyl)benzenecarboxamide; 2-amino-N-(prop-2-yn-1-yl)benzamide

Database IDs

• CAS Number: 4943-83-3
• MDL Number: MFCD03425820
• PubChem SID: 162047212
• PubChem CID: 2764424

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

• Melting Point: 100 - 101 °C; 100-101°C; 96 - 98°C
• Hydrophobicity(logP): 1.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%