6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 145757
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: COc1ccc2c(c1)c1c([nH]2)CNCC1.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNCc1[nH]2.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11;/h2-3,6,13-14H,4-5,7H2,1H3;1H
• InChIKey: KRMJEIDSHZEQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• CAS Number: 35764-54-6
• MDL Number: MFCD00075570
• PubChem SID: 24863132; 162239959
• PubChem CID: 215482

CALCULATED PROPERTIES

• Acid pKa: 16.731968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6311463
• LogD (pH = 7.4): -0.2028032
• Log P: 1.432575
• Molar Refractivity: 60.0428 cm^3
• Polarizability: 24.326248 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-290 °C(lit.)

Safety Information

• RTECS: UV0795000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14N2O · HCl

DETAILS

Sigma Aldrich - 371858

Packaging
100 mg in glass bottle