7',8'-dihydro-5'H-spiro[1,3-dioxolane-2,6'-quinazoline]-2'-amine

• ChemBase ID: 256581
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: n1c(ncc2c1CCC1(C2)OCCO1)N
• Canonical SMILES: Nc1ncc2c(n1)CCC1(C2)OCCO1
• InChI: InChI=1S/C10H13N3O2/c11-9-12-6-7-5-10(14-3-4-15-10)2-1-8(7)13-9/h6H,1-5H2,(H2,11,12,13)
• InChIKey: BVIOGMVHOVSZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7',8'-dihydro-5'H-spiro[1,3-dioxolane-2,6'-quinazoline]-2'-amine
• IUPAC Traditional name: 7',8'-dihydro-5'H-spiro[1,3-dioxolane-2,6'-quinazoline]-2'-amine
• Synonyms: 7',8'-dihydro-5'H-spiro[1,3-dioxolane-2,6'-quinazolin]-2'-amine

Database IDs

• MDL Number: MFCD08447443
• PubChem SID: 164312491
• PubChem CID: 10488533

CALCULATED PROPERTIES

• Acid pKa: 17.071934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29723525
• LogD (pH = 7.4): 0.30656788
• Log P: 0.30668825
• Molar Refractivity: 55.3181 cm^3
• Polarizability: 20.548664 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.213

Product Information

• Purity: 95%