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CAS 19184-67-9 NISTC19184679 molecular structure lightbox
CAS RN: 19184-67-9

NISTC19184679

  • Product code: SSC-089840
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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: 5g
  • 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 19184-67-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

19184-67-9 / dimethyl 3,3-dimethylpentanedioate

Standard CAS: 19184-67-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19184-67-9
Multi CAS
No
Molecular Formula
C9H16O4
Molecular Weight
188.220000
Exact Mass
188.104859
SMILES
CC(C)(CC(=O)OC)CC(=O)OC
InChI
InChI=1S/C9H16O4/c1-9(2,5-7(10)12-3)6-8(11)13-4/h5-6H2,1-4H3
InChIKey
NPEAPWIQJBAJIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
47.05
TPSA
52.6

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
1.1
Consensus LogP
1.08
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.31
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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