6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrate hydrochloride

• ChemBase ID: 144306
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: c1cc2c3c([nH]c2c(c1)Cl)CCNC3.O.Cl
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CNCC1.O.Cl
• InChI: InChI=1S/C11H11ClN2.ClH.H2O/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9;;/h1-3,13-14H,4-6H2;1H;1H2
• InChIKey: QZWSPPVFFIUVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrate hydrochloride
• IUPAC Traditional name: 6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrate hydrochloride
• Synonyms: 6-Chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride hydrate

Database IDs

• MDL Number: MFCD13193777
• PubChem SID: 162238521
• PubChem CID: 47000600

CALCULATED PROPERTIES

• Acid pKa: 14.827228
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1987288
• LogD (pH = 7.4): -0.060877692
• Log P: 1.9655895
• Molar Refractivity: 58.4948 cm^3
• Polarizability: 23.666973 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H14Cl2N2O

DETAILS

Sigma Aldrich - CBR01048

Analysis Note
may contain up to 1 eq water and/or trace amounts NH4Cl
Other Notes
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Legal Information
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