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CAS 110-51-0 Borane – Pyridine Complex molecular structure lightbox
CAS RN: 110-51-0

Borane – Pyridine Complex

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  • Product code: ICTB1569
  • Purity/Analytical Methods: >80.0%(T)
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110-51-0 / pyridin-1-ium-1-ylboranuide

Trihydro(pyridine)boron | Borane-pyridine (1:1) | 8JXE4C7UEX

Standard CAS: 110-51-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
110-51-0
Multi CAS
Yes
Molecular Formula
C5H8BN
Molecular Weight
92.940000
Exact Mass
93.074979
SMILES
[BH3-][N+]1=CC=CC=C1
InChI
InChI=1S/C5H8BN/c6-7-4-2-1-3-5-7/h1-5H,6H3
InChIKey
LPGWNCNRGQANGC-UHFFFAOYSA-N
Synonyms
Trihydro(pyridine)boron Borane-pyridine (1:1) 8JXE4C7UEX RefChem:177566 DTXCID9030121

Physical Properties

Physical Description
Colorless liquid with an unpleasant odor; mp = 9-11 deg C
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
31.97
TPSA
3.88

LogP / Solubility

WLOGP
-0.9
MLOGP
-0.8
XLogP3
-0.9
Consensus LogP
-0.87
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
0.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.48
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Acute Toxic
Signal
Danger
GHS Hazard Statements
H225 (20.2%): Highly Flammable liquid and vapor [Danger Flammable liquids] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H310+H330 (19.7%): Fatal in contact with skin or if inhaled [Danger Acute toxicity, dermal; acute toxicity, inhalation] H310 (23.2%): Fatal in contact with skin [Danger Acute toxicity, dermal] H311 (76.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P320, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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