7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 31913
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c12c(C(CC(O1)(C)C)N)ccc(c2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)OC(CC2N)(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-12(2)7-10(13)9-5-4-8(14-3)6-11(9)15-12;/h4-6,10H,7,13H2,1-3H3;1H
• InChIKey: NAQGSDMBFOAUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine hydrochloride
• Synonyms: 7-Methoxy-2,2-dimethyl-chroman-4-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506638
• PubChem SID: 160995220
• PubChem CID: 46736560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5082701
• LogD (pH = 7.4): -0.29737172
• Log P: 1.4290253
• Molar Refractivity: 59.0814 cm^3
• Polarizability: 23.521818 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false