8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine hydrochloride

• ChemBase ID: 251985
• Molecular Formular: C9H11ClN4S
• Molecular Mass: 242.72844
• Monoisotopic Mass: 242.03929505
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)N.Cl
• Canonical SMILES: Nc1ncnc2c1c1CCNCc1s2.Cl
• InChI: InChI=1S/C9H10N4S.ClH/c10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8;/h4,11H,1-3H2,(H2,10,12,13);1H
• InChIKey: QWJDBSQNHLVXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine hydrochloride
• IUPAC Traditional name: 8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine hydrochloride
• Synonyms: 5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD07847623
• PubChem SID: 164307895
• PubChem CID: 16285505

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2263806
• LogD (pH = 7.4): -0.7223607
• Log P: 0.7894306
• Molar Refractivity: 57.3706 cm^3
• Polarizability: 21.435946 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%
• Salt Data: HCl