1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 119397
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: N1C(C(=O)O)Cc2c(C1)cccc2.Cl
• Canonical SMILES: OC(=O)C1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H
• InChIKey: FXHCFPUEIDRTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride; 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride; 1,2,3,4-四氢-3-异喹啉羧酸 盐酸盐

Database IDs

• CAS Number: 41994-51-8
• EC Number: 255-610-1
• MDL Number: MFCD00012743
• Beilstein Number: 3723332
• PubChem SID: 162107567; 24852855
• PubChem CID: 2724135

CALCULATED PROPERTIES

• Acid pKa: 1.8478861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2092154
• LogD (pH = 7.4): -1.213396
• Log P: -1.2092786
• Molar Refractivity: 48.4455 cm^3
• Polarizability: 18.996552 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

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: 96%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C10H11NO2 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 214930

Packaging
10 g in glass bottle