(2S)-2-amino-3-hydroxy-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide hydrochloride

• ChemBase ID: 134183
• Molecular Formular: C13H15ClN2O4
• Molecular Mass: 298.7222
• Monoisotopic Mass: 298.07203465
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CO)N.Cl
• Canonical SMILES: OC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N.Cl
• InChI: InChI=1S/C13H14N2O4.ClH/c1-7-4-12(17)19-11-5-8(2-3-9(7)11)15-13(18)10(14)6-16;/h2-5,10,16H,6,14H2,1H3,(H,15,18);1H/t10-;/m0./s1
• InChIKey: RUMJTWWLPLESCZ-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy-N-(4-methyl-2-oxochromen-7-yl)propanamide hydrochloride
• Synonyms: L-Serine-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 115918-60-0
• MDL Number: MFCD00079565
• PubChem SID: 162228460; 24899700
• PubChem CID: 2733766

CALCULATED PROPERTIES

• Acid pKa: 12.950403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2148244
• LogD (pH = 7.4): -0.54967636
• Log P: -0.08181098
• Molar Refractivity: 70.0909 cm^3
• Polarizability: 26.442429 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C