(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 139099
• Molecular Formular: C19H23NO7S
• Molecular Mass: 409.45342
• Monoisotopic Mass: 409.11952308
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.COc1cc2c(cc1OC)CN[C@@H](C2)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.COc1cc2C[C@H](NCc2cc1OC)C(=O)O
• InChI: InChI=1S/C12H15NO4.C7H8O3S/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
• InChIKey: LUNPMLXZNDGGGY-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; toluenesulfonic acid
• Synonyms: (S)-(-)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid p-toluenesulfonic acid salt; (S)-(-)-1,2,3,4-四氢-6,7-二甲氧基-3-异喹啉羧酸 对甲苯磺酸盐

Database IDs

• CAS Number: 312623-76-0
• MDL Number: MFCD01321369
• PubChem SID: 162233349
• PubChem CID: 22831474

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-188 °C(lit.)
• Optical Rotation: [α]22/D -63°, c = 1 in 1 M HCl

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15NO4 · C7H8O3S

DETAILS

Sigma Aldrich - 480630

Packaging
5 g in glass bottle