[8-methoxy-4-(methylamino)-3,4-dihydro-2H-1-benzopyran-3-yl]methanol hydrochloride

• ChemBase ID: 40024
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: c12c(OCC(C1NC)CO)c(OC)ccc2.Cl
• Canonical SMILES: CNC1C(CO)COc2c1cccc2OC.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-13-11-8(6-14)7-16-12-9(11)4-3-5-10(12)15-2;/h3-5,8,11,13-14H,6-7H2,1-2H3;1H
• InChIKey: GLLPWFRWGJVUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-methoxy-4-(methylamino)-3,4-dihydro-2H-1-benzopyran-3-yl]methanol hydrochloride
• IUPAC Traditional name: [8-methoxy-4-(methylamino)-3,4-dihydro-2H-1-benzopyran-3-yl]methanol hydrochloride
• Synonyms: [8-Methoxy-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl]methanol hydrochloride

Database IDs

• CAS Number: 321391-99-5
• MDL Number: MFCD00663791
• PubChem SID: 162044787
• PubChem CID: 24213722

CALCULATED PROPERTIES

• Acid pKa: 15.337257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4684646
• LogD (pH = 7.4): -0.8790908
• Log P: 0.46817806
• Molar Refractivity: 60.7833 cm^3
• Polarizability: 24.146158 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C; 196-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%