(1H-imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine

• ChemBase ID: 141783
• Molecular Formular: C19H28BN3O2
• Molecular Mass: 341.25552
• Monoisotopic Mass: 341.22745755
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CCCNCn1ccnc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CCCNCn1cncc1
• InChI: InChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)17-9-7-16(8-10-17)6-5-11-21-14-23-13-12-22-15-23/h7-10,12-13,15,21H,5-6,11,14H2,1-4H3
• InChIKey: RHOCROYMDVFRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine
• IUPAC Traditional name: (imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine
• Synonyms: N-[(3-1H-Imidazol-1-yl)propyl]-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzylamine; 4-[(3-(1H-Imidazol-1-yl)propyl)aminomethyl]phenylboronic acid pinacol ester; N-[(3-1H-咪唑-1-基)丙基]-4-(4,4,5,5-四甲基[1,3,2]二氧杂戊硼烷-2-基)苄胺; 4-[(3-(1H-咪唑-1-基)丙基)氨甲基]苯硼酸频哪醇酯

Database IDs

• CAS Number: 1257648-78-4
• PubChem SID: 162236017
• PubChem CID: 57370087

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60005766
• LogD (pH = 7.4): 2.3654377
• Log P: 4.2626
• Molar Refractivity: 95.0671 cm^3
• Polarizability: 39.23035 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-81 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H28BN3O2

DETAILS

Sigma Aldrich - 706132

Packaging
1, 5 g in glass bottle