3-[(oxolan-2-ylmethyl)amino]propanehydrazide

• ChemBase ID: 24361
• Molecular Formular: C8H17N3O2
• Molecular Mass: 187.23948
• Monoisotopic Mass: 187.1320768
• SMILES: C(=O)(CCNCC1OCCC1)NN
• Canonical SMILES: NNC(=O)CCNCC1CCCO1
• InChI: InChI=1S/C8H17N3O2/c9-11-8(12)3-4-10-6-7-2-1-5-13-7/h7,10H,1-6,9H2,(H,11,12)
• InChIKey: PNIGKZNIOUEGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethyl)amino]propanehydrazide
• IUPAC Traditional name: 3-[(oxolan-2-ylmethyl)amino]propanehydrazide
• Synonyms: 3-[(Tetrahydro-2-furanylmethyl)amino]-propanohydrazide

Database IDs

• MDL Number: MFCD10687287
• PubChem SID: 160987668
• PubChem CID: 46736032

CALCULATED PROPERTIES

• Acid pKa: 13.062003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2916245
• LogD (pH = 7.4): -3.0086024
• Log P: -1.1627117
• Molar Refractivity: 50.0384 cm^3
• Polarizability: 19.615421 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false