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CAS 122110-53-6 pivalyloxymethyl butyrate molecular structure lightbox
CAS RN: 122110-53-6

pivalyloxymethyl butyrate

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250915 50mg / 250mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260513 100mg In stock Shanghai Inquiry
Batchno.20250316 1g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251102 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250317 5g Out of stock Inquiry
  • Product code: starshine_CAS122110-53-6
  • Purity/Analytical Methods: >99.0%
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122110-53-6 / butanoyloxymethyl 2,2-dimethylpropanoate

Standard CAS: 122110-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122110-53-6
Multi CAS
No
Molecular Formula
C10H18O4
Molecular Weight
202.250000
Exact Mass
202.120509
SMILES
CCCC(=O)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3
InChIKey
GYKLFBYWXZYSOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
51.41
TPSA
52.6

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
2.3
Consensus LogP
1.94
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.62

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

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