[email protected]
CAS 1189865-34-6 DIETHYL 2-(N-BUTYL-D9)MALONATE molecular structure lightbox
CAS RN: 1189865-34-6

DIETHYL 2-(N-BUTYL-D9)MALONATE

Product Availability

Choose a grade to view its available package options.

5 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260202 100mg Out of stock Inquiry
Batchno.20260102 10mg Out of stock Inquiry
Batchno.20250327 25mg Out of stock Inquiry
Batchno.20250118 50mg Out of stock Inquiry
Batchno.20250322 5mg Out of stock Inquiry
  • Product code: starshine_CAS1189865-34-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1189865-34-6 / diethyl 2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)propanedioate

Diethyl 2-(n-Butyl-d9)malonate | Diethyl 2-n-Butylmalonate-d9 | diethyl 2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)propanedioate

Standard CAS: 1189865-34-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1189865-34-6
Multi CAS
Yes
Molecular Formula
C11H20O4
Molecular Weight
225.330000
Exact Mass
225.192650
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3/i1D3,4D2,7D2,8D2
InChIKey
RPNFNBGRHCUORR-GQWSVURBSA-N
Synonyms
Diethyl 2-(n-Butyl-d9)malonate Diethyl 2-n-Butylmalonate-d9 diethyl 2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)propanedioate Diethyl butylmalonate-D9 Diethyl (~2~H_9_)butylpropanedioate

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
56.28
TPSA
52.6

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
2.9
Consensus LogP
2.17
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.5
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)
-2.68

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

Customers Also Viewed

Get In Touch

Contact Us