5-methyl-5H-indolo[3,2-b]quinoline hydrate

• ChemBase ID: 154675
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: Cn1c2ccccc2cc2nc3ccccc3c12.O
• Canonical SMILES: Cn1c2ccccc2cc2c1c1ccccc1n2.O
• InChI: InChI=1S/C16H12N2.H2O/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;/h2-10H,1H3;1H2
• InChIKey: AOTFRBDOIUZYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5H-indolo[3,2-b]quinoline hydrate
• IUPAC Traditional name: cryptolepine hydrate
• Synonyms: 5-Methyl-5H-quindoline hydrate; Cryptolepine hydrate

Database IDs

• CAS Number: 480-26-2(anhydrous)
• MDL Number: MFCD17215953
• PubChem SID: 162248813
• PubChem CID: 71311935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8569973
• LogD (pH = 7.4): 3.8580532
• Log P: 3.8580668
• Molar Refractivity: 71.9182 cm^3
• Polarizability: 31.788628 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥5 mg/mL
• Apperance: purple powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H12N2 · xH2O

DETAILS

Sigma Aldrich - C7124

Biochem/physiol Actions
Cryptolepine hydrate is a cytoxic, anti-cancer, antimalarial agent