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CAS 1174627-68-9 Methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate molecular structure lightbox
CAS RN: 1174627-68-9

Methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate

  • Product code: SSC-017332
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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 1174627-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1174627-68-9 / methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate

Methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate | Pentanoic acid, 5-(dimethylamino)-2-methyl-5-oxo-, methyl ester | Rhodiasolv Polarclean

Standard CAS: 1174627-68-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1174627-68-9
Multi CAS
No
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
CC(CCC(=O)N(C)C)C(=O)OC
InChI
InChI=1S/C9H17NO3/c1-7(9(12)13-4)5-6-8(11)10(2)3/h7H,5-6H2,1-4H3
InChIKey
WEFZXWJJPHGTTN-UHFFFAOYSA-N
Synonyms
Methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate Pentanoic acid, 5-(dimethylamino)-2-methyl-5-oxo-, methyl ester Rhodiasolv Polarclean DTXSID40889275 EC 700-204-6

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
49.11
TPSA
46.61

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
0.4
Consensus LogP
0.55
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-3.39

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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