9H-pyrido[3,4-b]indol-3-ylmethanol

• ChemBase ID: 105097
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: OCc1ncc2[nH]c3c(cccc3)c2c1
• Canonical SMILES: OCc1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H10N2O/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13-8/h1-6,14-15H,7H2
• InChIKey: CPBYHTDUBNSBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-pyrido[3,4-b]indol-3-ylmethanol
• IUPAC Traditional name: 9H-pyrido[3,4-b]indol-3-ylmethanol
• Synonyms: 3-HMC; 3-HYDROXYMETHYL-β-CARBOLINE; 3-Hydroxymethyl-β-carboline; 3-羟甲基-β-咔啉

Database IDs

• CAS Number: 65474-79-5
• MDL Number: MFCD00055074
• PubChem SID: 162093276
• PubChem CID: 5353338

CALCULATED PROPERTIES

• Acid pKa: 13.053344
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0974028
• LogD (pH = 7.4): 1.1860678
• Log P: 1.1873354
• Molar Refractivity: 57.609 cm^3
• Polarizability: 24.706402 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-219 °C

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H10N2O

DETAILS

MP Biomedicals - 02158790

Purity: 98%
Inverse agonist of benzodiazepine. It reverses the sedative effects of flurazepam and is an antagonist to the anxiolytic and anticonvulsant effects of diazepam.

REFERENCES

• Skolnick, P., et al., Prog. Clin. Biol. Res. , 90 : 122, (1982).
• Borea, P.A., et al., Biochem. Pharmacol. , 37 : 3953, (1988).
• Mendelson, W.B., et al., Science , 219 : 414, (1983).