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CAS 146292-92-4 6-(ALLYLOXYCARBONYLAMINO)-1-HEXANOL molecular structure lightbox
CAS RN: 146292-92-4

6-(ALLYLOXYCARBONYLAMINO)-1-HEXANOL

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  • Product code: starshine_CAS146292-92-4
  • Purity/Analytical Methods: >99.0%
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146292-92-4 / prop-2-enyl N-(6-hydroxyhexyl)carbamate

Standard CAS: 146292-92-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
146292-92-4
Multi CAS
No
Molecular Formula
C10H19NO3
Molecular Weight
201.260000
Exact Mass
201.136493
SMILES
C=CCOC(=O)NCCCCCCO
InChI
InChI=1S/C10H19NO3/c1-2-9-14-10(13)11-7-5-3-4-6-8-12/h2,12H,1,3-9H2,(H,11,13)
InChIKey
FQFRACFUQCJOMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.1
TPSA
58.56

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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
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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