1-(4-chloro-3-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 37055
• Molecular Formular: C17H15Cl2N3O2
• Molecular Mass: 364.2259
• Monoisotopic Mass: 363.0541321
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(c(c1)[N+](=O)[O-])Cl.Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C17H14ClN3O2.ClH/c18-13-6-5-10(9-15(13)21(22)23)16-17-12(7-8-19-16)11-3-1-2-4-14(11)20-17;/h1-6,9,16,19-20H,7-8H2;1H
• InChIKey: DVYFFPFMNKCWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-(4-chloro-3-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 1-(4-Chloro-3-nitrophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride

Database IDs

• MDL Number: MFCD01690470
• PubChem SID: 161000362
• PubChem CID: 201175

CALCULATED PROPERTIES

• Acid pKa: 16.279594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6298379
• LogD (pH = 7.4): 3.34636
• Log P: 3.9185152
• Molar Refractivity: 89.9919 cm^3
• Polarizability: 35.10936 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false