6,7-dimethoxy-3,4-dihydroisoquinoline hydrate hydrochloride

• ChemBase ID: 67337
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C1=NCCc2cc(c(cc12)OC)OC.Cl.O
• Canonical SMILES: COc1cc2C=NCCc2cc1OC.O.Cl
• InChI: InChI=1S/C11H13NO2.ClH.H2O/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;;/h5-7H,3-4H2,1-2H3;1H;1H2
• InChIKey: JIADTTZNFVBJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3,4-dihydroisoquinoline hydrate hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-3,4-dihydroisoquinoline hydrate hydrochloride
• Synonyms: 6,7-Dimethoxy-3,4-dihydroisoquinoline hydrochloride hydrate

Database IDs

• MDL Number: MFCD11099370
• PubChem SID: 162103480
• PubChem CID: 56965718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5218308
• LogD (pH = 7.4): 1.5836949
• Log P: 1.6466317
• Molar Refractivity: 55.8318 cm^3
• Polarizability: 20.79615 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%