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CAS 1098972-51-0 1098972-51-0 molecular structure lightbox
CAS RN: 1098972-51-0

1098972-51-0

  • Product code: SSC-011174
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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: >97%
  • Inventory rows with stock: 6
  • 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 1098972-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g -- 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Beijing Inquiry

1098972-51-0 / tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate

(Z)-tert-Butyl (4-bromo-3-fluorobut-2-en-1-yl)carbamate | tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate | tert-Butyl (Z)-(4-Bromo-3-fluorobut-2-en-1yl)carbamate

Standard CAS: 1098972-51-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1098972-51-0
Multi CAS
Yes
Molecular Formula
C9H15BrFNO2
Molecular Weight
268.120000
Exact Mass
267.027020
SMILES
CC(C)(C)OC(=O)NC/C=C(/CBr)\F
InChI
InChI=1S/C9H15BrFNO2/c1-9(2,3)14-8(13)12-5-4-7(11)6-10/h4H,5-6H2,1-3H3,(H,12,13)/b7-4-
InChIKey
CVDGIEIMXIVMAS-DAXSKMNVSA-N
Synonyms
(Z)-tert-Butyl (4-bromo-3-fluorobut-2-en-1-yl)carbamate tert-butyl N-[(Z)-4-bromo-3-fluorobut-2-enyl]carbamate tert-Butyl (Z)-(4-Bromo-3-fluorobut-2-en-1yl)carbamate MFCD29492572 tert-butyl (Z)-(4-bromo-3-fluorobut-2-en-1-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.22
TPSA
38.33

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
1.9
Consensus LogP
2.37
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

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

Applications of CAS 1098972-51-0

This compound is commonly used in general chemistry research and laboratory applications. Starshine Chemical supplies CAS 1098972-51-0 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.

Storage & Handling

Storage: Keep the container tightly closed in a cool, dry and well-ventilated place. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.

Quotation & Packaging

Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.

Quality & Compliance

Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.

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