5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene

• ChemBase ID: 291363
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c12[nH]c3c(c2cccn1)CCNC3
• Canonical SMILES: C1NCc2c(C1)c1cccnc1[nH]2
• InChI: InChI=1S/C10H11N3/c1-2-8-7-3-5-11-6-9(7)13-10(8)12-4-1/h1-2,4,11H,3,5-6H2,(H,12,13)
• InChIKey: NERRGHOQSMUIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene
• IUPAC Traditional name: 5,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene
• Synonyms: 6,7,8,9-Tetrahydro-5H-pyrrolo[2,3-b:5,4-c']dipyridine

Database IDs

• CAS Number: 1354893-21-2
• MDL Number: MFCD22494927
• PubChem SID: 180676894
• PubChem CID: 23113747

CALCULATED PROPERTIES

• Acid pKa: 15.700188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3139281
• LogD (pH = 7.4): -0.86780214
• Log P: 0.7400359
• Molar Refractivity: 51.3753 cm^3
• Polarizability: 20.231737 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%