1-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]guanidine

• ChemBase ID: 2830
• Molecular Formular: C6H14BN3O3
• Molecular Mass: 187.00466
• Monoisotopic Mass: 187.11282172
• SMILES: B1(OCCCNC(=N)N)OCCO1
• Canonical SMILES: NC(=N)NCCCOB1OCCO1
• InChI: InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)
• InChIKey: QHANCKHXGBJANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]guanidine
• IUPAC Traditional name: 1-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]guanidine
• Synonyms: [3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine

Database IDs

• PubChem SID: 46506340; 160966278
• PubChem CID: 5289337; 5289336

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5821396
• LogD (pH = 7.4): -1.5794169
• Log P: 0.9905
• Molar Refractivity: 52.7015 cm^3
• Polarizability: 18.191078 Å^3
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.75
• LOG S: -0.78
• Solubility (Water): 3.73e+01 g/l

DETAILS

DrugBank - DB03129

Drug information: experimental