(2R)-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 181593
• Molecular Formular: C14H16ClNO5
• Molecular Mass: 313.73354
• Monoisotopic Mass: 313.0717003
• SMILES: c12c(CN[C@@H](C(=O)O)C)c(ccc1c(cc(=O)o2)C)O.Cl
• Canonical SMILES: OC(=O)[C@H](NCc1c(O)ccc2c1oc(=O)cc2C)C.Cl
• InChI: InChI=1S/C14H15NO5.ClH/c1-7-5-12(17)20-13-9(7)3-4-11(16)10(13)6-15-8(2)14(18)19;/h3-5,8,15-16H,6H2,1-2H3,(H,18,19);1H/t8-;/m1./s1
• InChIKey: ROLRTHJUSCCBLD-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}propanoic acid hydrochloride

Database IDs

• PubChem SID: 164237503
• PubChem CID: 52993198

CALCULATED PROPERTIES

• Acid pKa: 1.1988306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1183692
• LogD (pH = 7.4): -1.9141852
• Log P: -1.0886803
• Molar Refractivity: 71.638 cm^3
• Polarizability: 27.597116 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds