1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 16390
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c12c3c([nH]c1cccc2)CCNC3
• Canonical SMILES: C1NCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,12-13H,5-7H2
• InChIKey: RPROHCOBMVQVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole; 2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• CAS Number: 6208-60-2
• MDL Number: MFCD00464648
• PubChem SID: 160979697
• PubChem CID: 723230

CALCULATED PROPERTIES

• Acid pKa: 15.921175
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.8036053
• LogD (pH = 7.4): -0.669671
• Log P: 1.3615448
• Molar Refractivity: 53.69 cm^3
• Polarizability: 21.86395 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.585

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H12N2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - CBR00326

Other Notes
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Legal Information
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