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CAS 1120-79-2 Oxirane, 3-(bromomethyl)-2,2-dimethyl- molecular structure lightbox
CAS RN: 1120-79-2

Oxirane, 3-(bromomethyl)-2,2-dimethyl-

  • Product code: SSC-012538
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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: 1g
  • 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 1120-79-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1120-79-2 / 3-(bromomethyl)-2,2-dimethyloxirane

3-(bromomethyl)-2,2-dimethyloxirane | RefChem:494389 | 974-708-1

Standard CAS: 1120-79-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1120-79-2
Multi CAS
No
Molecular Formula
C5H9BrO
Molecular Weight
165.030000
Exact Mass
163.983680
SMILES
CC1(C(O1)CBr)C
InChI
InChI=1S/C5H9BrO/c1-5(2)4(3-6)7-5/h4H,3H2,1-2H3
InChIKey
KLNAKPRPVCQFAW-UHFFFAOYSA-N
Synonyms
3-(bromomethyl)-2,2-dimethyloxirane RefChem:494389 974-708-1 1-bromo-2,3-epoxy-3-methylbutane Oxirane, 3-(bromomethyl)-2,2-dimethyl-

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
32.75
TPSA
12.53

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
1.3
Consensus LogP
1.41
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): 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]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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