6H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-amine

• ChemBase ID: 276169
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c12c(c3c(CC41CCCC4)cccc3)ncnc2N
• Canonical SMILES: Nc1ncnc2c1C1(CCCC1)Cc1c2cccc1
• InChI: InChI=1S/C16H17N3/c17-15-13-14(18-10-19-15)12-6-2-1-5-11(12)9-16(13)7-3-4-8-16/h1-2,5-6,10H,3-4,7-9H2,(H2,17,18,19)
• InChIKey: UEARIUHHXUNAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-amine
• IUPAC Traditional name: 6H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-amine
• Synonyms: 6H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-amine

Database IDs

• MDL Number: MFCD00431961
• PubChem SID: 164332079
• PubChem CID: 910983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3845408
• LogD (pH = 7.4): 3.4234178
• Log P: 3.4239373
• Molar Refractivity: 77.2041 cm^3
• Polarizability: 30.104017 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.66

Product Information

• Purity: 95%