9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 104442
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: Cl.[nH]1c2c(cccc2)c2ccncc12
• Canonical SMILES: c1ccc2c(c1)[nH]c1c2ccnc1.Cl
• InChI: InChI=1S/C11H8N2.ClH/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;/h1-7,13H;1H
• InChIKey: NEECSQBLLQEFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: β-carboline hydrochloride
• Synonyms: 9H-Pyrido(3,4-b)indole; Norharmane hydrochloride; NORHARMANE; β-咔啉; 去甲哈尔满 盐酸盐

Database IDs

• CAS Number: 7259-44-1
• MDL Number: MFCD00012639
• PubChem SID: 24897672; 162091071
• PubChem CID: 150184

CALCULATED PROPERTIES

• Acid pKa: 13.223871
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6932329
• LogD (pH = 7.4): 1.8702409
• Log P: 1.8732133
• Molar Refractivity: 51.3153 cm^3
• Polarizability: 22.352045 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow to green crystalline

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 02155952

Hydrochloride Yellow-green crystals.

Sigma Aldrich - N6377

Biochem/physiol Actions
Inhibitor of indoleamine 2,3-dioxygenase (IDO).