octahydro-1H-pyrano[4,3-b]pyridine hydrochloride

• ChemBase ID: 235878
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: N1C2C(COCC2)CCC1.Cl
• Canonical SMILES: C1CNC2C(C1)COCC2.Cl
• InChI: InChI=1S/C8H15NO.ClH/c1-2-7-6-10-5-3-8(7)9-4-1;/h7-9H,1-6H2;1H
• InChIKey: IDMJCYCCRNQDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrano[4,3-b]pyridine hydrochloride
• IUPAC Traditional name: octahydro-1H-pyrano[4,3-b]pyridine hydrochloride
• Synonyms: octahydro-1H-pyrano[4,3-b]pyridine hydrochloride

Database IDs

• MDL Number: MFCD22369801
• PubChem SID: 164291788
• PubChem CID: 71755593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.012897
• LogD (pH = 7.4): -2.5559251
• Log P: 0.21866697
• Molar Refractivity: 40.4547 cm^3
• Polarizability: 16.22448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.32

Product Information

• Purity: 95%