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CAS 112246-73-8 (+)-B-Chlorodiisopinocampheylborane (58% in Hexane, ca. 1.6mol/L) molecular structure lightbox
CAS RN: 112246-73-8

(+)-B-Chlorodiisopinocampheylborane (58% in Hexane, ca. 1.6mol/L)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250322 25ml / 100ml / 500ml / 1L Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong Inquiry
  • Product code: ICTC1614
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112246-73-8 / chloro-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

(+)-Diisopinocampheyl chloroborane | (-)-Diisopinocampheyl chloroborane | (+)-Diisopinocampheylchloroborane

Standard CAS: 112246-73-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112246-73-8
Multi CAS
Yes
Molecular Formula
C20H34BCl
Molecular Weight
320.700000
Exact Mass
320.244209
SMILES
B([C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)([C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)Cl
InChI
InChI=1S/C20H34BCl/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m0/s1
InChIKey
PSEHHVRCDVOTID-NAVXHOJHSA-N
Synonyms
(+)-Diisopinocampheyl chloroborane (-)-Diisopinocampheyl chloroborane (+)-Diisopinocampheylchloroborane chloro-bis(2,6,6-trimethylnorpinan-3-yl)borane SCHEMBL233693

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
97.43
TPSA
0.0000

LogP / Solubility

WLOGP
6.36
MLOGP
5.61
XLogP3
6.36
Consensus LogP
6.11
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (28.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501

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