2,2,4a,7,7-pentamethyl-1,2,3,4,4a,5,6,7-octahydro-1,8-naphthyridine

• ChemBase ID: 152485
• Molecular Formular: C13H24N2
• Molecular Mass: 208.34306
• Monoisotopic Mass: 208.19394878
• SMILES: CC1(CCC2(CCC(N=C2N1)(C)C)C)C
• Canonical SMILES: CC1(C)CCC2(C(=NC(CC2)(C)C)N1)C
• InChI: InChI=1S/C13H24N2/c1-11(2)6-8-13(5)9-7-12(3,4)15-10(13)14-11/h6-9H2,1-5H3,(H,14,15)
• InChIKey: OEOPGVPCZRQSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4a,7,7-pentamethyl-1,2,3,4,4a,5,6,7-octahydro-1,8-naphthyridine
• IUPAC Traditional name: 2,2,4a,7,7-pentamethyl-3,4,5,6-tetrahydro-1H-1,8-naphthyridine
• Synonyms: PMDBD; 1,2,3,4,4a,5,6,7-Octahydro-2,2,4a,7,7-pentamethylnaphthyridine; 3,3,6,9,9-Pentamethyl-2,10-diazabicyclo[4.4.0]dec-1-ene; 1,2,3,4,4a,5,6,7-八氢-2,2,4a,7,7-五甲基萘啶; 3,3,6,9,9-五甲基-2,10-二氮杂双环[4.4.0]癸-1-烯

Database IDs

• CAS Number: 69340-58-5
• EC Number: 273-970-8
• MDL Number: MFCD03225609
• Beilstein Number: 779556
• PubChem SID: 162246630; 24887061
• PubChem CID: 522346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35407534
• LogD (pH = 7.4): 1.531969
• Log P: 2.6767366
• Molar Refractivity: 63.8716 cm^3
• Polarizability: 25.08954 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 204.8 °F; 96 °C
• Density: 0.924 g/mL at 20 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC)
• Empirical Formula (Hill Notation): C13H24N2

DETAILS

Sigma Aldrich - 76830

Other Notes
Amidine base with exceptional properties 1,2,3
Packaging
1 g in glass bottle