2-methyloxane-2-carbohydrazide

• ChemBase ID: 58640
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C1COC(CC1)(C(=O)NN)C
• Canonical SMILES: NNC(=O)C1(C)CCCCO1
• InChI: InChI=1S/C7H14N2O2/c1-7(6(10)9-8)4-2-3-5-11-7/h2-5,8H2,1H3,(H,9,10)
• InChIKey: XOECOZDNFPORSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxane-2-carbohydrazide
• IUPAC Traditional name: 2-methyloxane-2-carbohydrazide
• Synonyms: 2-Methyltetrahydro-2H-pyran-2-carbohydrazide

Database IDs

• MDL Number: MFCD15146553
• PubChem SID: 162063403
• PubChem CID: 46318409

CALCULATED PROPERTIES

• Acid pKa: 12.551044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.007980582
• LogD (pH = 7.4): -0.0058276863
• Log P: -0.005797258
• Molar Refractivity: 42.004 cm^3
• Polarizability: 16.254215 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false