lithium(1+) ion (1s,5s)-9-[(1R,2R,3S,5R)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonan-9-uide

• ChemBase ID: 140251
• Molecular Formular: C26H39BLiO
• Molecular Mass: 385.33926
• Monoisotopic Mass: 385.32540082
• SMILES: [Li+].[B-]1([C@H]2CCC[C@@H]1CCC2)[C@@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)CCOCc1ccccc1
• Canonical SMILES: CC1(C)[C@@H]2C[C@@H]([C@@H]([C@H]1C2)CCOCc1ccccc1)[B-]1[C@@H]2CCC[C@H]1CCC2.[Li+]
• InChI: InChI=1S/C26H40BO.Li/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21;/h3-5,8-9,20-25,27H,6-7,10-18H2,1-2H3;/q-1;+1/t20-,21-,22+,23-,24+,25-,27?;/m0./s1
• InChIKey: XJOCNAQVRHLSGK-QUERJQDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (1s,5s)-9-[(1R,2R,3S,5R)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonan-9-uide
• IUPAC Traditional name: lithium(1+) ion (1s,5s)-9-[(1R,2R,3S,5R)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonan-9-uide
• Synonyms: Lithium hydrido(9-BBN-nopol benzyl ether adduct), 0.5M in tetrahydrofuran solution; NB-Enantride™; 氢化锂(9-BBN-诺卜醇苄基醚加合物) (0.5M)，溶于四氢呋喃 溶液

Database IDs

• CAS Number: 81572-37-4
• MDL Number: MFCD00135987
• PubChem SID: 162234495; 24856353
• PubChem CID: 71310390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4547
• LogD (pH = 7.4): 5.4547
• Log P: 5.4547
• Molar Refractivity: 113.6169 cm^3
• Polarizability: 47.376884 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.947 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 11-14/15-19-20/21/22-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H260-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P223-P231 + P232-P261-P370 + P378-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3399 4.3/PG 1
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.

Product Information

• Empirical Formula (Hill Notation): C26H40BLiO

DETAILS

Sigma Aldrich - 270091

Packaging
100 mL in Sure/Seal™
Legal Information
NB-Enantride is a trademark of Sigma-Aldrich Co. LLC