4-[(1,3,2-dioxaborolan-2-yloxy)methyl]benzene-1-carboximidamide

• ChemBase ID: 3731
• Molecular Formular: C10H13BN2O3
• Molecular Mass: 220.03282
• Monoisotopic Mass: 220.10192269
• SMILES: B1(OCc2ccc(cc2)C(=N)N)OCCO1
• Canonical SMILES: NC(=N)c1ccc(cc1)COB1OCCO1
• InChI: InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)
• InChIKey: XCLFQXCQQHVLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3,2-dioxaborolan-2-yloxy)methyl]benzene-1-carboximidamide
• IUPAC Traditional name: 4-[(1,3,2-dioxaborolan-2-yloxy)methyl]benzenecarboximidamide
• Synonyms: [4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine

Database IDs

• PubChem SID: 160967169; 46505423
• PubChem CID: 5289339; 5289340

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30450198
• LogD (pH = 7.4): -0.29120415
• Log P: 2.268
• Molar Refractivity: 65.4568 cm^3
• Polarizability: 22.882217 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.5
• LOG S: -2.81
• Solubility (Water): 4.00e-01 g/l

DETAILS

DrugBank - DB04109

Drug information: experimental