(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 119541
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: N1[C@H](C(=O)O)Cc2c(cc(c(c2)OC)OC)C1.Cl
• Canonical SMILES: COc1cc2C[C@H](NCc2cc1OC)C(=O)O.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);1H/t9-;/m0./s1
• InChIKey: ROWPWZMWICGKBY-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• Synonyms: (S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride; (S)-(-)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride; (S)-(-)-6,7-二甲氧基-1,2,3,4-四氢异喹啉-3-羧酸 盐酸盐

Database IDs

• CAS Number: 82586-62-7
• MDL Number: MFCD01861226
• PubChem SID: 162107982; 24878692
• PubChem CID: 2734261

CALCULATED PROPERTIES

• Acid pKa: 1.3215396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5250267
• LogD (pH = 7.4): -1.5323375
• Log P: -1.5250138
• Molar Refractivity: 61.3719 cm^3
• Polarizability: 24.06908 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-285 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C12H15NO4 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 543527

Packaging
5 g in glass bottle