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CAS 113428-57-2 2,2-DIMETHYL-4(S)-4-BROMOMETHYL-1,3-DIOXALANE molecular structure lightbox
CAS RN: 113428-57-2

2,2-DIMETHYL-4(S)-4-BROMOMETHYL-1,3-DIOXALANE

  • Product code: SSC-013548
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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, 1g, 0.25g, 5g
  • Available purity: ≥95%
  • 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 113428-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 3 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry

113428-57-2 / (4S)-4-(bromomethyl)-2,2-dimethyl-1,3-dioxolane

4-(bromomethyl)-2,2-dimethyl-1,3-dioxolane | DTXSID20957628 | RefChem:515335

Standard CAS: 113428-57-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113428-57-2
Multi CAS
Yes
Molecular Formula
C6H11BrO2
Molecular Weight
195.050000
Exact Mass
193.994240
SMILES
CC1(OC[C@H](O1)CBr)C
InChI
InChI=1S/C6H11BrO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKey
ZOPZKFNSQYCIPP-RXMQYKEDSA-N
Synonyms
4-(bromomethyl)-2,2-dimethyl-1,3-dioxolane DTXSID20957628 RefChem:515335 DTXCID901385561 831-726-3

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.7
TPSA
18.46

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.2
Consensus LogP
1.36
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.82

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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