5,6,7,8-tetrahydroquinazoline-2,4,6-triamine

• ChemBase ID: 280148
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: n1c(c2c(nc1N)CCC(C2)N)N
• Canonical SMILES: NC1CCc2c(C1)c(N)nc(n2)N
• InChI: InChI=1S/C8H13N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h4H,1-3,9H2,(H4,10,11,12,13)
• InChIKey: KAUXBDSAFRANGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinazoline-2,4,6-triamine
• IUPAC Traditional name: 5,6,7,8-tetrahydroquinazoline-2,4,6-triamine
• Synonyms: 5,6,7,8-tetrahydroquinazoline-2,4,6-triamine

Database IDs

• MDL Number: MFCD08447442
• PubChem SID: 180665679
• PubChem CID: 10219670

CALCULATED PROPERTIES

• Acid pKa: 17.625795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1424575
• LogD (pH = 7.4): -2.980093
• Log P: -0.50230306
• Molar Refractivity: 52.768 cm^3
• Polarizability: 18.832174 Å^3
• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.601

Product Information

• Purity: 95%