1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine

• ChemBase ID: 4730
• Molecular Formular: C10H14BN3O3
• Molecular Mass: 235.04746
• Monoisotopic Mass: 235.11282172
• SMILES: c1(ccc(cc1)B1O[C@@H](CO1)CO)NC(=N)N
• Canonical SMILES: OC[C@@H]1COB(O1)c1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
• InChIKey: PTRUIYBNRUNGLM-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
• IUPAC Traditional name: 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
• Synonyms: (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE

Database IDs

• PubChem SID: 99443548; 160968162
• PubChem CID: 6857692

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653791
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9117133
• LogD (pH = 7.4): -0.28668636
• Log P: 1.6426
• Molar Refractivity: 69.6954 cm^3
• Polarizability: 23.958939 Å^3
• Polar Surface Area: 100.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.42
• LOG S: -2.54
• Solubility (Water): 6.77e-01 g/l

DETAILS

DrugBank - DB07077

Drug information: experimental