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CAS 1227573-06-9 3-bromo-4-(chloromethyl)-5-fluoropyridine molecular structure lightbox
CAS RN: 1227573-06-9

3-bromo-4-(chloromethyl)-5-fluoropyridine

  • Product code: SSC-026033
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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: 0.25g, 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 1227573-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1227573-06-9 / 3-bromo-4-(chloromethyl)-5-fluoropyridine

Standard CAS: 1227573-06-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1227573-06-9
Multi CAS
No
Molecular Formula
C6H4BrClFN
Molecular Weight
224.460000
Exact Mass
222.919970
SMILES
C1=C(C(=C(C=N1)Br)CCl)F
InChI
InChI=1S/C6H4BrClFN/c7-5-2-10-3-6(9)4(5)1-8/h2-3H,1H2
InChIKey
ADGHVVFPSJRQBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.45
TPSA
12.89

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2
Consensus LogP
2.37
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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