2-N-(1,3-benzoxazol-2-yl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine

• ChemBase ID: 280151
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(nc2c(o1)cccc2)Nc1nc2c(cn1)CC(N)CC2
• Canonical SMILES: NC1CCc2c(C1)cnc(n2)Nc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H15N5O/c16-10-5-6-11-9(7-10)8-17-14(18-11)20-15-19-12-3-1-2-4-13(12)21-15/h1-4,8,10H,5-7,16H2,(H,17,18,19,20)
• InChIKey: DFWMXSZOMOPHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(1,3-benzoxazol-2-yl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine
• IUPAC Traditional name: 2-N-(1,3-benzoxazol-2-yl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine
• Synonyms: N~2~-1,3-benzoxazol-2-yl-5,6,7,8-tetrahydroquinazoline-2,6-diamine

Database IDs

• MDL Number: MFCD09040777
• PubChem SID: 180665682
• PubChem CID: 16228814

CALCULATED PROPERTIES

• Acid pKa: 4.528433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44453076
• LogD (pH = 7.4): 0.48636627
• Log P: 0.4856076
• Molar Refractivity: 77.6783 cm^3
• Polarizability: 30.76857 Å^3
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%