(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol

• ChemBase ID: 91930
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1[C@@H](Cc2c(cccc2)C1)CO
• Canonical SMILES: OC[C@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
• InChIKey: ZSKDXMLMMQFHGW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol; [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
• IUPAC Traditional name: (3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol
• Synonyms: (3S)-1,2,3,4-Tetrahydroisoquinolin-3-ylmethanol; (3S)-3-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline 97%; (S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol; (S)-1,2,3,4-Tetrahydroisoquinoline-3-methanol; (S)-(-)-1,2,3,4-四氢-3-异喹啉甲醇

Database IDs

• CAS Number: 18881-17-9
• MDL Number: MFCD01631316
• PubChem SID: 24872883; 162078628
• PubChem CID: 776757

CALCULATED PROPERTIES

• Acid pKa: 15.10866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0497227
• LogD (pH = 7.4): -0.5149668
• Log P: 0.9411482
• Molar Refractivity: 48.5781 cm^3
• Polarizability: 19.036503 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C; 114-116 °C(lit.)
• Optical Rotation: [α]22/D -97°, c = 1 in methanol

Safety Information

• Storage Warning: Irritant
• 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

Pharmacology Properties

• Gene Information: rat ... Adra2a(25083)

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H13NO

DETAILS

Sigma Aldrich - 494186

Packaging
1 g in glass bottle