6-chloro-1H-pyrazolo[3,4-b]1,8-naphthyridin-3-amine

• ChemBase ID: 61681
• Molecular Formular: C9H6ClN5
• Molecular Mass: 219.63044
• Monoisotopic Mass: 219.0311729
• SMILES: c12c(nc3ncc(cc3c2)Cl)[nH]nc1N
• Canonical SMILES: Clc1cnc2c(c1)cc1c(n2)[nH]nc1N
• InChI: InChI=1S/C9H6ClN5/c10-5-1-4-2-6-7(11)14-15-9(6)13-8(4)12-3-5/h1-3H,(H3,11,12,13,14,15)
• InChIKey: DGSFHRRSHWRNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-pyrazolo[3,4-b]1,8-naphthyridin-3-amine
• IUPAC Traditional name: 6-chloro-1H-pyrazolo[3,4-b]1,8-naphthyridin-3-amine
• Synonyms: 6-Chloro-1H-pyrazolo[3,4-b]1,8-naphthyridin-3-amine

Database IDs

• MDL Number: MFCD20232918
• PubChem SID: 162027422
• PubChem CID: 56773874

CALCULATED PROPERTIES

• Acid pKa: 14.291808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.297261
• LogD (pH = 7.4): 1.2983192
• Log P: 1.2983328
• Molar Refractivity: 59.1816 cm^3
• Polarizability: 22.052427 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%