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CAS 108130-45-6 4-Chloro-N,N-diethyl-1-butanamine Hydrochloride molecular structure lightbox
CAS RN: 108130-45-6

4-Chloro-N,N-diethyl-1-butanamine Hydrochloride

  • Product code: SSC-009388
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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 108130-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

108130-45-6 / 4-chloro-N,N-diethylbutan-1-amine;hydrochloride

4-Chloro-N,N-diethyl-1-butanamine Hydrochloride | MFCD27500641 | SCHEMBL10943262

Standard CAS: 108130-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108130-45-6
Multi CAS
No
Molecular Formula
C8H19Cl2N
Molecular Weight
200.150000
Exact Mass
199.089455
SMILES
CCN(CC)CCCCCl.Cl
InChI
InChI=1S/C8H18ClN.ClH/c1-3-10(4-2)8-6-5-7-9;/h3-8H2,1-2H3;1H
InChIKey
JBWMGNXIAXGRCO-UHFFFAOYSA-N
Synonyms
4-Chloro-N,N-diethyl-1-butanamine Hydrochloride MFCD27500641 SCHEMBL10943262 4-Chloro-N,N-diethyl-1-butanamineHydrochloride AC2851

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.99
TPSA
3.24

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.97

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

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