[2-(trimethyl-1H-pyrazol-4-yl)oxolan-3-yl]methanamine

• ChemBase ID: 284372
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: c1(c(nn(c1C)C)C)C1OCCC1CN
• Canonical SMILES: NCC1CCOC1c1c(C)nn(c1C)C
• InChI: InChI=1S/C11H19N3O/c1-7-10(8(2)14(3)13-7)11-9(6-12)4-5-15-11/h9,11H,4-6,12H2,1-3H3
• InChIKey: ULNUKJVDCAEMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trimethyl-1H-pyrazol-4-yl)oxolan-3-yl]methanamine
• IUPAC Traditional name: [2-(trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
• Synonyms: [2-(trimethyl-1H-pyrazol-4-yl)oxolan-3-yl]methanamine

Database IDs

• MDL Number: MFCD22056453
• PubChem SID: 180669903
• PubChem CID: 73994632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0832367
• LogD (pH = 7.4): -2.5139458
• Log P: -0.063652225
• Molar Refractivity: 71.4399 cm^3
• Polarizability: 23.113224 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%