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CAS 1116-77-4 4,4-Diethoxy-N,N-dimethyl-1-butanamine molecular structure lightbox
CAS RN: 1116-77-4

4,4-Diethoxy-N,N-dimethyl-1-butanamine

  • Product code: SSC-012226
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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: ≥97%
  • 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 1116-77-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

1116-77-4 / 4,4-diethoxy-N,N-dimethylbutan-1-amine

4,4-Diethoxy-N,N-dimethyl-1-butanamine | DTXSID50338168 | RefChem:507216

Standard CAS: 1116-77-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1116-77-4
Multi CAS
Yes
Molecular Formula
C10H23NO2
Molecular Weight
189.300000
Exact Mass
189.172879
SMILES
CCOC(CCCN(C)C)OCC
InChI
InChI=1S/C10H23NO2/c1-5-12-10(13-6-2)8-7-9-11(3)4/h10H,5-9H2,1-4H3
InChIKey
QKXMWBLNSPNBEY-UHFFFAOYSA-N
Synonyms
4,4-Diethoxy-N,N-dimethyl-1-butanamine DTXSID50338168 RefChem:507216 DTXCID80289255 601-109-1

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
54.83
TPSA
21.7

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (14%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (84%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (10%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (12%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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