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CAS 1211538-72-5 Methyl 5-broMo-3-fluoropyridine-2-carboxylate molecular structure lightbox
CAS RN: 1211538-72-5

Methyl 5-broMo-3-fluoropyridine-2-carboxylate

  • Product code: SSC-022719
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g, 0.1g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 7
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1211538-72-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 5 In Stock Hong Kong Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 5 In Stock Shanghai Inquiry
25g >97% 5 In Stock Hong Kong Inquiry
0.1g >97% 3 In Stock Beijing Inquiry
100g >97% 2 In Stock Hong Kong Inquiry

1211538-72-5 / methyl 5-bromo-3-fluoropyridine-2-carboxylate

methyl 5-bromo-3-fluoropyridine-2-carboxylate | DTXSID70673240 | RefChem:356022

Standard CAS: 1211538-72-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211538-72-5
Multi CAS
No
Molecular Formula
C7H5BrFNO2
Molecular Weight
234.020000
Exact Mass
232.948770
SMILES
COC(=O)C1=C(C=C(C=N1)Br)F
InChI
InChI=1S/C7H5BrFNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6/h2-3H,1H3
InChIKey
UWDDDYSSTSVUJK-UHFFFAOYSA-N
Synonyms
methyl 5-bromo-3-fluoropyridine-2-carboxylate DTXSID70673240 RefChem:356022 DTXCID90623989 807-522-5

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.23
TPSA
39.19

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.8
Consensus LogP
1.71
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.89

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] H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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