[3-(1-{N-[(ethylamino)methyl]formamido}propan-2-yl)phenyl]boronic acid hydrochloride

• ChemBase ID: 298405
• Molecular Formular: C13H22BClN2O3
• Molecular Mass: 300.58938
• Monoisotopic Mass: 300.14120065
• SMILES: B(c1cccc(c1)C(C)CN(CNCC)C=O)(O)O.Cl
• Canonical SMILES: CCNCN(CC(c1cccc(c1)B(O)O)C)C=O.Cl
• InChI: InChI=1S/C13H21BN2O3.ClH/c1-3-15-9-16(10-17)8-11(2)12-5-4-6-13(7-12)14(18)19;/h4-7,10-11,15,18-19H,3,8-9H2,1-2H3;1H
• InChIKey: TWKWNMGUZPHAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1-{N-[(ethylamino)methyl]formamido}propan-2-yl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-(1-{N-[(ethylamino)methyl]formamido}propan-2-yl)phenylboronic acid hydrochloride
• Synonyms: 3-[2-(Diethylamino)ethylaminocarbonyl]phenylboronic acid hydrochloride; 3-[2-(Diethylamino)ethylcarbamoyl]benzeneboronic acid hydrochloride; 3-[2-(二乙基氨基)乙基氨甲酰基]苯硼酸盐酸盐

Database IDs

• CAS Number: 957061-01-7
• MDL Number: MFCD09027256
• PubChem SID: 180683936
• PubChem CID: 73995563

CALCULATED PROPERTIES

• Acid pKa: 8.4855175
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4298764
• LogD (pH = 7.4): 0.25717673
• Log P: 1.0515242
• Molar Refractivity: 70.436 cm^3
• Polarizability: 29.155693 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%