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CAS 101258-57-5 1-BROMO-2-METHYLHEXANE molecular structure lightbox
CAS RN: 101258-57-5

1-BROMO-2-METHYLHEXANE

  • Product code: SSC-002112
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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: >95%
  • Inventory rows with stock: 3
  • 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 101258-57-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

101258-57-5 / 1-bromo-2-methylhexane

1-Bromo-2-methylhexane | Hexane, 1-bromo-2-methyl- | SCHEMBL1965699

Standard CAS: 101258-57-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101258-57-5
Multi CAS
No
Molecular Formula
C7H15Br
Molecular Weight
179.100000
Exact Mass
178.035710
SMILES
CCCCC(C)CBr
InChI
InChI=1S/C7H15Br/c1-3-4-5-7(2)6-8/h7H,3-6H2,1-2H3
InChIKey
CKHQKWRHPZIGTM-UHFFFAOYSA-N
Synonyms
1-Bromo-2-methylhexane Hexane, 1-bromo-2-methyl- SCHEMBL1965699 SCHEMBL11491964 MFCD02258479

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
Molar refractivity
42.48
TPSA
0.0000

LogP / Solubility

WLOGP
3.21
MLOGP
2.82
XLogP3
3.8
Consensus LogP
3.28
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-1.54

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
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] 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
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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