2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide hydrobromide

• ChemBase ID: 153336
• Molecular Formular: C12H13BrN2O3
• Molecular Mass: 313.14722
• Monoisotopic Mass: 312.01095429
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)CN.Br
• Canonical SMILES: NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C.Br
• InChI: InChI=1S/C12H12N2O3.BrH/c1-7-4-12(16)17-10-5-8(2-3-9(7)10)14-11(15)6-13;/h2-5H,6,13H2,1H3,(H,14,15);1H
• InChIKey: NNHMGPIGAMTPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide hydrobromide
• IUPAC Traditional name: 2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide hydrobromide
• Synonyms: Glycine-7-amido-4-methylcoumarin hydrobromide

Database IDs

• CAS Number: 113728-13-5
• MDL Number: MFCD00058452
• PubChem SID: 24895191; 162247475
• PubChem CID: 2733763

CALCULATED PROPERTIES

• Acid pKa: 13.177871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9767216
• LogD (pH = 7.4): -0.28232232
• Log P: 0.39633474
• Molar Refractivity: 64.0533 cm^3
• Polarizability: 23.95785 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H12N2O3 · HBr