1-[bis(pyrrolidin-1-yl)boranyl]pyrrolidine

• ChemBase ID: 139462
• Molecular Formular: C12H24BN3
• Molecular Mass: 221.15006
• Monoisotopic Mass: 221.20632818
• SMILES: B(N1CCCC1)(N1CCCC1)N1CCCC1
• Canonical SMILES: C1CCN(C1)B(N1CCCC1)N1CCCC1
• InChI: InChI=1S/C12H24BN3/c1-2-8-14(7-1)13(15-9-3-4-10-15)16-11-5-6-12-16/h1-12H2
• InChIKey: JQUDDMWQHIFUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(pyrrolidin-1-yl)boranyl]pyrrolidine
• IUPAC Traditional name: 1-[bis(pyrrolidin-1-yl)boranyl]pyrrolidine
• Synonyms: Tris(pyrrolidino)borane; 三(四氢吡咯)硼烷

Database IDs

• CAS Number: 4426-24-8
• MDL Number: MFCD04039983
• PubChem SID: 162233710; 24881284
• PubChem CID: 4121732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3520147
• LogD (pH = 7.4): 0.34643596
• Log P: 1.4414
• Molar Refractivity: 64.3032 cm^3
• Polarizability: 27.248604 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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): C12H24BN3

DETAILS

Sigma Aldrich - 590541

Packaging
1 g in glass bottle