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CAS 110171-06-7 TERT-BUTYL (R)-2-HYDROXYBUTYRATE molecular structure lightbox
CAS RN: 110171-06-7

TERT-BUTYL (R)-2-HYDROXYBUTYRATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250505 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS110171-06-7
  • Purity/Analytical Methods: >99.0%
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110171-06-7 / tert-butyl (3R)-3-hydroxybutanoate

Tert-butyl 2-hydroxybutanoate | tert-Butyl-(S)-(-)-2-hydroxybutyrate | SCHEMBL473223

Standard CAS: 110171-06-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110171-06-7
Multi CAS
Yes
Molecular Formula
C8H16O3
Molecular Weight
160.210000
Exact Mass
160.109944
SMILES
C[C@H](CC(=O)OC(C)(C)C)O
InChI
InChI=1S/C8H16O3/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3/t6-/m1/s1
InChIKey
PKPVFILAHLKSNJ-ZCFIWIBFSA-N
Synonyms
Tert-butyl 2-hydroxybutanoate tert-Butyl-(S)-(-)-2-hydroxybutyrate SCHEMBL473223 SCHEMBL2536122 SCHEMBL27810097

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.14
TPSA
46.53

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
0.8
Consensus LogP
0.95
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [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, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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