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CAS 530144-72-0 tert-butyl 4-(bromomethyl)-1H-pyrazole-1-carboxylate molecular structure lightbox
CAS RN: 530144-72-0

tert-butyl 4-(bromomethyl)-1H-pyrazole-1-carboxylate

  • Product code: SSC-160208
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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
  • 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 530144-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

530144-72-0 / tert-butyl 4-(bromomethyl)pyrazole-1-carboxylate

Standard CAS: 530144-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
530144-72-0
Multi CAS
No
Molecular Formula
BC9H13O2Rn2
Molecular Weight
261.120000
Exact Mass
260.016040
InChI
InChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11-12/h5-6H,4H2,1-3H3
InChIKey
TVZQQCAMWMLAKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.49
TPSA
44.12

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.1
Consensus LogP
2.31
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.49

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

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