CAS RN: 144032-75-7
3-Pentyl–d5 Alcohol
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS144032-75-7
- Purity/Analytical Methods: >99.0%
144032-75-7 / 2,2,3,4,4-pentadeuteriopentan-3-ol
Basic Information
CAS
144032-75-7
Multi CAS
No
Molecular Formula
C5H12O
Molecular Weight
93.180000
Exact Mass
93.120199
SMILES
[2H]C([2H])(C)C([2H])(C([2H])([2H])C)O
InChI
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3/i3D2,4D2,5D
InChIKey
AQIXEPGDORPWBJ-ZDGANNJSSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
26.59
TPSA
20.23
LogP / Solubility
WLOGP
1.17
MLOGP
1.01
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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