{9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}urea

• ChemBase ID: 179390
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: C1c2c(NC(c3c1cccc3)CNC(=O)N)cccc2
• Canonical SMILES: NC(=O)NCC1Nc2ccccc2Cc2c1cccc2
• InChI: InChI=1S/C16H17N3O/c17-16(20)18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19-15/h1-8,15,19H,9-10H2,(H3,17,18,20)
• InChIKey: ZZSLCXPMCMEZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}urea
• IUPAC Traditional name: 9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethylurea
• Synonyms: 6-Ureidomethyl-6,11-dihydro-5H-dibenz[b,e]azepine; N-[(6,11-Dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]urea; 6-Ureidomethyl-5,6-dihydromorphanthridine

Database IDs

• CAS Number: 1076199-50-2
• PubChem SID: 164235300
• PubChem CID: 46783217

CALCULATED PROPERTIES

• Acid pKa: 15.462197
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.0360818
• LogD (pH = 7.4): 2.0371163
• Log P: 2.0371296
• Molar Refractivity: 80.2841 cm^3
• Polarizability: 29.962355 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 223-224°C

Safety Information

• Storage Condition: Refrigerator