3-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 181049
• Molecular Formular: C14H16ClNO5
• Molecular Mass: 313.73354
• Monoisotopic Mass: 313.0717003
• SMILES: c12c(c(ccc1c(cc(=O)o2)C)O)CNCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCNCc1c(O)ccc2c1oc(=O)cc2C.Cl
• InChI: InChI=1S/C14H15NO5.ClH/c1-8-6-13(19)20-14-9(8)2-3-11(16)10(14)7-15-5-4-12(17)18;/h2-3,6,15-16H,4-5,7H2,1H3,(H,17,18);1H
• InChIKey: NOZAWNHAFSTETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}propanoic acid hydrochloride

Database IDs

• PubChem SID: 164236959
• PubChem CID: 5719425

CALCULATED PROPERTIES

• Acid pKa: 2.734211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4495513
• LogD (pH = 7.4): -2.2449422
• Log P: -1.4297503
• Molar Refractivity: 71.8435 cm^3
• Polarizability: 27.59712 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds