1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

• ChemBase ID: 117565
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(=N)(Nc1cc2c(OCCCO2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H13N3O2/c11-10(12)13-7-2-3-8-9(6-7)15-5-1-4-14-8/h2-3,6H,1,4-5H2,(H4,11,12,13)
• InChIKey: ILLSRWKHIAIJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

Database IDs

• MDL Number: MFCD16653201
• PubChem SID: 162102737
• PubChem CID: 45496568

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.892717
• LogD (pH = 7.4): -1.7363398
• Log P: 0.5203311
• Molar Refractivity: 68.0146 cm^3
• Polarizability: 21.335777 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.38

Product Information

• Purity: 95+%