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CAS 160776-83-0 1-DODECAN-D25-OL molecular structure lightbox
CAS RN: 160776-83-0

1-DODECAN-D25-OL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS160776-83-0
  • Purity/Analytical Methods: >99.0%
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160776-83-0 / 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosadeuteriododecan-1-ol

Standard CAS: 160776-83-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
160776-83-0
Multi CAS
No
Molecular Formula
C12H26O
Molecular Weight
211.490000
Exact Mass
211.355284
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
InChI
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2
InChIKey
LQZZUXJYWNFBMV-VVZIYBSUSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.93
TPSA
20.23

LogP / Solubility

WLOGP
3.9
MLOGP
3.43
XLogP3
5.1
Consensus LogP
4.14
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.09

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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