2-(pyrrolidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-ol hydrochloride

• ChemBase ID: 275468
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(C(=O)C2NCCC2)Cc2c(CC1)ccc(c2)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)CN(CC2)C(=O)C1CCCN1.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c17-12-4-3-10-5-7-16(9-11(10)8-12)14(18)13-2-1-6-15-13;/h3-4,8,13,15,17H,1-2,5-7,9H2;1H
• InChIKey: BHEVFELYDDGNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-ol hydrochloride
• IUPAC Traditional name: 2-(pyrrolidine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-ol hydrochloride
• Synonyms: 2-[(pyrrolidin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-ol hydrochloride

Database IDs

• MDL Number: MFCD19686231
• PubChem SID: 164331378
• PubChem CID: 54593694

CALCULATED PROPERTIES

• Acid pKa: 9.246705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1967826
• LogD (pH = 7.4): -1.2939675
• Log P: 0.15619394
• Molar Refractivity: 69.583 cm^3
• Polarizability: 26.935177 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.745

Product Information

• Purity: 95%