2-amino-N-{[(naphthalen-2-yl)carbamoyl]methyl}acetamide hydrobromide

• ChemBase ID: 155468
• Molecular Formular: C14H16BrN3O2
• Molecular Mass: 338.19974
• Monoisotopic Mass: 337.04258877
• SMILES: c1ccc2cc(ccc2c1)NC(=O)CNC(=O)CN.Br
• Canonical SMILES: NCC(=O)NCC(=O)Nc1ccc2c(c1)cccc2.Br
• InChI: InChI=1S/C14H15N3O2.BrH/c15-8-13(18)16-9-14(19)17-12-6-5-10-3-1-2-4-11(10)7-12;/h1-7H,8-9,15H2,(H,16,18)(H,17,19);1H
• InChIKey: HBILDMMVUMVIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[(naphthalen-2-yl)carbamoyl]methyl}acetamide hydrobromide
• IUPAC Traditional name: 2-amino-N-{[(naphthalen-2-yl)carbamoyl]methyl}acetamide hydrobromide
• Synonyms: Gly-Gly β-naphthylamide hydrobromide

Database IDs

• CAS Number: 3313-48-2
• MDL Number: MFCD00050531
• PubChem SID: 162249606; 24895077
• PubChem CID: 16219393

CALCULATED PROPERTIES

• Acid pKa: 12.77888
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0899293
• LogD (pH = 7.4): -0.40163246
• Log P: 0.17101985
• Molar Refractivity: 73.5344 cm^3
• Polarizability: 29.132446 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C14H15N3O2 · HBr