6-chloro-N-(oxolan-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 49721
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: n1c(NCC2OCCC2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)NCC1CCCO1
• InChI: InChI=1S/C10H13ClN2O/c11-9-4-1-5-10(13-9)12-7-8-3-2-6-14-8/h1,4-5,8H,2-3,6-7H2,(H,12,13)
• InChIKey: KYIJOIUDNHQPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(oxolan-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(oxolan-2-ylmethyl)pyridin-2-amine
• Synonyms: 6-Chloro-N-(tetrahydro-2-furanylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562632
• PubChem SID: 162054484
• PubChem CID: 53410286

CALCULATED PROPERTIES

• Acid pKa: 19.77575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0649576
• LogD (pH = 7.4): 2.0656116
• Log P: 2.06562
• Molar Refractivity: 58.5292 cm^3
• Polarizability: 21.689886 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false