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CAS 103971-44-4 (5-broMo-4-chloropyridin-2-yl)Methanol molecular structure lightbox
CAS RN: 103971-44-4

(5-broMo-4-chloropyridin-2-yl)Methanol

  • Product code: SSC-005631
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103971-44-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

103971-44-4 / (5-bromo-4-chloro-2-pyridinyl)methanol

(5-Bromo-4-chloropyridin-2-yl)methanol | DTXSID90599958 | RefChem:403859

Standard CAS: 103971-44-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103971-44-4
Multi CAS
No
Molecular Formula
C6H5BrClNO
Molecular Weight
222.470000
Exact Mass
220.924300
SMILES
C1=C(N=CC(=C1Cl)Br)CO
InChI
InChI=1S/C6H5BrClNO/c7-5-2-9-4(3-10)1-6(5)8/h1-2,10H,3H2
InChIKey
QMPZJKMTLSPODU-UHFFFAOYSA-N
Synonyms
(5-Bromo-4-chloropyridin-2-yl)methanol DTXSID90599958 RefChem:403859 DTXCID40550716 855-168-5

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.87
TPSA
33.12

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.3
Consensus LogP
1.68
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
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 (100%): 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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