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CAS 130131-94-1 1-BROMOHEXANE-D13 molecular structure lightbox
CAS RN: 130131-94-1

1-BROMOHEXANE-D13

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251017 250mg In stock Inquiry
Batchno.20260418 50mg Out of stock Inquiry
  • Product code: starshine_CAS130131-94-1
  • Purity/Analytical Methods: >99.0%
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130131-94-1 / 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexane

Standard CAS: 130131-94-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
130131-94-1
Multi CAS
No
Molecular Formula
C6H13Br
Molecular Weight
178.150000
Exact Mass
177.101660
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Br
InChI
InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2
InChIKey
MNDIARAMWBIKFW-UTBWLCBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
4
Molar refractivity
37.94
TPSA
0.0000

LogP / Solubility

WLOGP
2.96
MLOGP
2.6
XLogP3
3.8
Consensus LogP
3.12
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-1.62

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
1.5

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 (97.4%): 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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