1',3'-dihydrospiro[cyclohexane-1,2'-imidazo[4,5-b]pyridine]

• ChemBase ID: 145262
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c1cc2c(nc1)NC1(N2)CCCCC1
• Canonical SMILES: C1CCC2(CC1)Nc1c(N2)cccn1
• InChI: InChI=1S/C11H15N3/c1-2-6-11(7-3-1)13-9-5-4-8-12-10(9)14-11/h4-5,8,13H,1-3,6-7H2,(H,12,14)
• InChIKey: OUKQLJBANRHVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',3'-dihydrospiro[cyclohexane-1,2'-imidazo[4,5-b]pyridine]
• IUPAC Traditional name: 1',3'-dihydrospiro[cyclohexane-1,2'-imidazo[4,5-b]pyridine]
• Synonyms: 1′,3′-Dihydrospiro[cyclohexane-1,2′-[2H]imidazo[4,5-b]pyridine]; 1′,3′-二氢螺[环己烷-1,2′-[2H]咪唑并[4,5-b]吡啶]

Database IDs

• CAS Number: 76902-24-4
• MDL Number: MFCD00192045
• PubChem SID: 24865725; 162239470
• PubChem CID: 589729

CALCULATED PROPERTIES

• Acid pKa: 16.966732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1806289
• LogD (pH = 7.4): 1.9340155
• Log P: 1.9663478
• Molar Refractivity: 59.0432 cm^3
• Polarizability: 21.298409 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15N3

DETAILS

Sigma Aldrich - 411086

Packaging
5, 25 g in glass bottle