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CAS 101990-45-8 Pyridine, 2-bromo-5-(bromomethyl)- (9CI) molecular structure lightbox
CAS RN: 101990-45-8

Pyridine, 2-bromo-5-(bromomethyl)- (9CI)

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Batchno.20260329 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101990-45-8
  • Purity/Analytical Methods: >99.0%
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101990-45-8 / 2-bromo-5-(bromomethyl)pyridine

2-Bromo-5-bromomethylpyridine | RefChem:466757 | 806-193-5

Standard CAS: 101990-45-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101990-45-8
Multi CAS
No
Molecular Formula
C6H5Br2N
Molecular Weight
250.920000
Exact Mass
250.876820
SMILES
C1=CC(=NC=C1CBr)Br
InChI
InChI=1S/C6H5Br2N/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3H2
InChIKey
CRRMIKBAPPOPNW-UHFFFAOYSA-N
Synonyms
2-Bromo-5-bromomethylpyridine RefChem:466757 806-193-5 2-Bromo-5-(bromomethyl)pyridine Pyridine, 2-bromo-5-(bromomethyl)-

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.57
TPSA
12.89

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.4
Consensus LogP
2.52
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-2.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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