5,6,7,8-tetrahydroquinazoline-2,6-diamine

• ChemBase ID: 253373
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: n1c(ncc2c1CCC(C2)N)N
• Canonical SMILES: NC1CCc2c(C1)cnc(n2)N
• InChI: InChI=1S/C8H12N4/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h4,6H,1-3,9H2,(H2,10,11,12)
• InChIKey: KXBJGRDEMICURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447441
• PubChem SID: 164309283
• PubChem CID: 10773332

CALCULATED PROPERTIES

• Acid pKa: 17.369936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2855394
• LogD (pH = 7.4): -2.707574
• Log P: -0.26783463
• Molar Refractivity: 47.7541 cm^3
• Polarizability: 17.686651 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.58

Product Information

• Purity: 95%