3-amino-3,4-dihydro-2H-1-benzopyran-4-one hydrochloride

• ChemBase ID: 244035
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C1(=O)c2c(OCC1N)cccc2.Cl
• Canonical SMILES: NC1COc2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c10-7-5-12-8-4-2-1-3-6(8)9(7)11;/h1-4,7H,5,10H2;1H
• InChIKey: YUWWVDYPEZGAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3,4-dihydro-2H-1-benzopyran-4-one hydrochloride
• IUPAC Traditional name: 3-amino-2,3-dihydro-1-benzopyran-4-one hydrochloride
• Synonyms: 3-amino-3,4-dihydro-2H-1-benzopyran-4-one hydrochloride

Database IDs

• MDL Number: MFCD20483363
• PubChem SID: 164299945
• PubChem CID: 20558717

CALCULATED PROPERTIES

• Acid pKa: 16.355783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84667546
• LogD (pH = 7.4): 0.38727388
• Log P: 0.48952356
• Molar Refractivity: 44.06 cm^3
• Polarizability: 17.378399 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%