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

• ChemBase ID: 4724
• Molecular Formular: C12H18BN3O3
• Molecular Mass: 263.10062
• Monoisotopic Mass: 263.14412185
• SMILES: c1(ccc(cc1)B1O[C@@H](CO1)CO)CCNC(=N)N
• Canonical SMILES: OC[C@@H]1COB(O1)c1ccc(cc1)CCNC(=N)N
• InChI: InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
• InChIKey: ZYCNKSJMJFKCBX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968156; 99443542
• PubChem CID: 6857691

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.654998
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.72673357
• LogD (pH = 7.4): -0.72354776
• Log P: 1.8459
• Molar Refractivity: 77.5046 cm^3
• Polarizability: 27.554678 Å^3
• Polar Surface Area: 100.59 Å^2

ALOGPS 2.1

• Solubility (Water): 4.17e-01 g/l
• Log P: 0.26
• LOG S: -2.8

DETAILS

DrugBank - DB07071

Drug information: experimental