1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

• ChemBase ID: 127937
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c12c3c(ccc1)CCCN3CCC2
• Canonical SMILES: C1CN2CCCc3c2c(C1)ccc3
• InChI: InChI=1S/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2
• InChIKey: DZFWNZJKBJOGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene
• IUPAC Traditional name: julolidine
• Synonyms: 2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine; Julolidine; Julolidine; 2,3,6,7-四氢-1H,5H-苯并[i,j]喹嗪; 久洛利定; 多洛尼定

Database IDs

• CAS Number: 479-59-4
• EC Number: 207-535-0
• MDL Number: MFCD00006917
• Beilstein Number: 139925
• PubChem SID: 24896190; 162222253
• PubChem CID: 68069
• Chemspider ID: 61383
• Wikipedia Title: Julolidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.909309
• LogD (pH = 7.4): 3.048113
• Log P: 3.050204
• Molar Refractivity: 56.3078 cm^3
• Polarizability: 20.929016 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37°C; 34-36 °C(lit.); 35°C
• Boiling Point: 170-173°C/31mm
• Flash Point: >110°C(230°F); 113 °C; 235 °F
• Density: 1.003 g/mL

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 是
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H15N

DETAILS

Sigma Aldrich - J1001

Packaging
5, 25 g in glass bottle