octahydro-1H-pyrimido[1,6-a]piperazin-6-one hydrochloride

• ChemBase ID: 244939
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: C1(=O)N2C(CCN1)CNCC2.Cl
• Canonical SMILES: O=C1NCCC2N1CCNC2.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c11-7-9-2-1-6-5-8-3-4-10(6)7;/h6,8H,1-5H2,(H,9,11);1H
• InChIKey: SHMXWJQDYVAMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrimido[1,6-a]piperazin-6-one hydrochloride
• IUPAC Traditional name: octahydropyrimido[1,6-a]piperazin-6-one hydrochloride
• Synonyms: octahydro-1H-pyrimido[1,6-a]piperazin-6-one hydrochloride

Database IDs

• MDL Number: MFCD22741280
• PubChem SID: 164300849
• PubChem CID: 71757622

CALCULATED PROPERTIES

• Acid pKa: 14.27211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6587195
• LogD (pH = 7.4): -1.929929
• Log P: -1.2805321
• Molar Refractivity: 41.1547 cm^3
• Polarizability: 16.060629 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.472

Product Information

• Purity: 95%