1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide

• ChemBase ID: 138984
• Molecular Formular: C16H18BrNO4
• Molecular Mass: 368.22242
• Monoisotopic Mass: 367.04192006
• SMILES: c1cc(c(cc1CC1c2cc(c(cc2CCN1)O)O)O)O.Br
• Canonical SMILES: Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O.Br
• InChI: InChI=1S/C16H17NO4.BrH/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12;/h1-2,6-8,12,17-21H,3-5H2;1H
• InChIKey: WAADYLVPNMRUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide
• IUPAC Traditional name: tetrahydropapaveroline hydrobromide
• Synonyms: Norlaudanosoline hydrobromide; Tetrahydropapaveroline hydrobromide; 1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide; 四氢罂粟林 氢溴酸盐; 四氢维洛林 氢溴酸盐

Database IDs

• CAS Number: 16659-88-4
• MDL Number: MFCD00012742
• PubChem SID: 162233235
• PubChem CID: 2724278

CALCULATED PROPERTIES

• Acid pKa: 9.300947
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.59823596
• LogD (pH = 7.4): 0.87644356
• Log P: 1.8392326
• Molar Refractivity: 79.577 cm^3
• Polarizability: 30.35143 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C; 277 °C (dec.)(lit.)
• Hydrophobicity(logP): 1.004

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Salt Data: HBr
• Empirical Formula (Hill Notation): C16H17NO4 · HBr