1-(pyrimidin-2-yl)piperidine-3-carbohydrazide

• ChemBase ID: 15880
• Molecular Formular: C10H15N5O
• Molecular Mass: 221.259
• Monoisotopic Mass: 221.12766013
• SMILES: C1C(CN(CC1)c1ncccn1)C(=O)NN
• Canonical SMILES: NNC(=O)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C10H15N5O/c11-14-9(16)8-3-1-6-15(7-8)10-12-4-2-5-13-10/h2,4-5,8H,1,3,6-7,11H2,(H,14,16)
• InChIKey: OFEDUSPNRUVVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidine-3-carbohydrazide
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidine-3-carbohydrazide
• Synonyms: 1-(Pyrimidin-2-yl)piperidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD06801269
• PubChem SID: 160979187
• PubChem CID: 45075102

CALCULATED PROPERTIES

• Acid pKa: 12.265587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.04255066
• LogD (pH = 7.4): -0.037899874
• Log P: -0.037834864
• Molar Refractivity: 61.6311 cm^3
• Polarizability: 22.663677 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false