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CAS 1258452-60-6 4-bromo-1-((3-methyloxetan-3-yl)methyl)-1H-pyrazole molecular structure lightbox
CAS RN: 1258452-60-6

4-bromo-1-((3-methyloxetan-3-yl)methyl)-1H-pyrazole

  • Product code: SSC-031156
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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, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 1258452-60-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Beijing Inquiry

1258452-60-6 / 4-bromo-1-[(3-methyloxetan-3-yl)methyl]pyrazole

Standard CAS: 1258452-60-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1258452-60-6
Multi CAS
No
Molecular Formula
C8H11BrN2O
Molecular Weight
231.090000
Exact Mass
230.005480
SMILES
CC1(COC1)CN2C=C(C=N2)Br
InChI
InChI=1S/C8H11BrN2O/c1-8(5-12-6-8)4-11-3-7(9)2-10-11/h2-3H,4-6H2,1H3
InChIKey
VORVZBFZCQOHQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.85
TPSA
27.05

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.1
Consensus LogP
1.42
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.94

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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