6-chloro-N-(prop-2-en-1-yl)pyridin-2-amine

• ChemBase ID: 49333
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: n1c(NCC=C)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)NCC=C
• InChI: InChI=1S/C8H9ClN2/c1-2-6-10-8-5-3-4-7(9)11-8/h2-5H,1,6H2,(H,10,11)
• InChIKey: CMKUHTMBPFLEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(prop-2-en-1-yl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(prop-2-en-1-yl)pyridin-2-amine
• Synonyms: N-Allyl-6-chloro-2-pyridinamine

Database IDs

• MDL Number: MFCD13562391
• PubChem SID: 162054096
• PubChem CID: 12141420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3776422
• LogD (pH = 7.4): 2.3782728
• Log P: 2.3782806
• Molar Refractivity: 49.4372 cm^3
• Polarizability: 17.780012 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false