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CAS 112245-04-2 Butanedioic acid, 2-(2-Methylpropyl)-, 4-(1,1-diMethylethyl) ester, (2R)- molecular structure lightbox
CAS RN: 112245-04-2

Butanedioic acid, 2-(2-Methylpropyl)-, 4-(1,1-diMethylethyl) ester, (2R)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260423 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: SSC-012704
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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: 1g
  • 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 112245-04-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

112245-04-2 / (2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

SCHEMBL1705392 | NPIMKSLXCPUXPD-UHFFFAOYSA-N | 2-isobutyl-succinic acid-4-t-butyl ester

Standard CAS: 112245-04-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112245-04-2
Multi CAS
Yes
Molecular Formula
C12H22O4
Molecular Weight
230.300000
Exact Mass
230.151809
SMILES
CC(C)C[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H22O4/c1-8(2)6-9(11(14)15)7-10(13)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15)/t9-/m1/s1
InChIKey
NPIMKSLXCPUXPD-SECBINFHSA-N
Synonyms
SCHEMBL1705392 NPIMKSLXCPUXPD-UHFFFAOYSA-N 2-isobutyl-succinic acid-4-t-butyl ester DB-191498 2-(2-tert-butoxy-2-oxo-ethyl)-4-methyl-pentanoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.04
TPSA
63.6

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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