1-{10,14-dioxa-4,6-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-yl}guanidine hydrochloride

• ChemBase ID: 251790
• Molecular Formular: C11H14ClN5O2
• Molecular Mass: 283.71416
• Monoisotopic Mass: 283.08360239
• SMILES: c1(nc2c([nH]1)cc1c(c2)OCCCO1)NC(=N)N.Cl
• Canonical SMILES: NC(=N)Nc1nc2c([nH]1)cc1c(c2)OCCCO1.Cl
• InChI: InChI=1S/C11H13N5O2.ClH/c12-10(13)16-11-14-6-4-8-9(5-7(6)15-11)18-3-1-2-17-8;/h4-5H,1-3H2,(H5,12,13,14,15,16);1H
• InChIKey: MANWJRYHYZMIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{10,14-dioxa-4,6-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,4,7-tetraen-5-yl}guanidine hydrochloride
• IUPAC Traditional name: 1-{10,14-dioxa-4,6-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,4,7-tetraen-5-yl}guanidine hydrochloride
• Synonyms: N-7,8-dihydro-1H,6H-[1,4]dioxepino[2,3-f]benzimidazol-2-ylguanidine hydrochloride

Database IDs

• MDL Number: MFCD08273544
• PubChem SID: 164307700
• PubChem CID: 16269490

CALCULATED PROPERTIES

• Polarizability: 25.637562 Å^3
• Polar Surface Area: 109.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.917056
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8712319
• LogD (pH = 7.4): -0.8828283
• Log P: 0.49083927
• Molar Refractivity: 76.3984 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%
• Salt Data: HCl