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CAS 955885-59-3 tert-Butyl 5-bromopyrimidine-2-carboxylate molecular structure lightbox
CAS RN: 955885-59-3

tert-Butyl 5-bromopyrimidine-2-carboxylate

  • Product code: SSC-211033
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 955885-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

955885-59-3 / tert-butyl 5-bromopyrimidine-2-carboxylate

Standard CAS: 955885-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
955885-59-3
Multi CAS
No
Molecular Formula
BC9H11O2Rn2
Molecular Weight
259.100000
Exact Mass
258.000390
InChI
InChI=1S/C9H11BrN2O2/c1-9(2,3)14-8(13)7-11-4-6(10)5-12-7/h4-5H,1-3H3
InChIKey
WQTPWDPFASRNBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
54.9
TPSA
52.08

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.74

Drug-likeness / Medicinal Chemistry

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

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