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CAS 1113001-78-7 tert-Butyl2-(3-(hydroxymethyl)bicyclo[1.1.1]pentan-1-yl)acetate molecular structure lightbox
CAS RN: 1113001-78-7

tert-Butyl2-(3-(hydroxymethyl)bicyclo[1.1.1]pentan-1-yl)acetate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250406 100mg Out of stock 15 business days Inquiry
  • Product code: SSC-012116
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1113001-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1113001-78-7 / tert-butyl 2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate

Bicyclo[1.1.1]pentane-1-acetic acid, 3-(hydroxy-methyl)-, 1,1-dimethylethyl ester | MFCD27987018 | TERT-BUTYL 2-[3-(HYDROXYMETHYL)BICYCLO[1.1.1]PENTAN-1-YL]ACETATE

Standard CAS: 1113001-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1113001-78-7
Multi CAS
No
Molecular Formula
C12H20O3
Molecular Weight
212.280000
Exact Mass
212.141245
SMILES
CC(C)(C)OC(=O)CC12CC(C1)(C2)CO
InChI
InChI=1S/C12H20O3/c1-10(2,3)15-9(14)4-11-5-12(6-11,7-11)8-13/h13H,4-8H2,1-3H3
InChIKey
XLCPGBUFZLHWOH-UHFFFAOYSA-N
Synonyms
Bicyclo[1.1.1]pentane-1-acetic acid, 3-(hydroxy-methyl)-, 1,1-dimethylethyl ester MFCD27987018 TERT-BUTYL 2-[3-(HYDROXYMETHYL)BICYCLO[1.1.1]PENTAN-1-YL]ACETATE tert-Butyl 2-(3-(hydroxymethyl)bicyclo[1.1.1]pentan-1-yl)acetate tert-butyl 2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetate

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.26
TPSA
46.53

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
1.2
Consensus LogP
1.58
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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