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CAS 104-16-5 1-Methyl-4-(3-chloropropyl)piperazine molecular structure lightbox
CAS RN: 104-16-5

1-Methyl-4-(3-chloropropyl)piperazine

  • Product code: SSC-005718
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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 104-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

104-16-5 / 1-(3-chloropropyl)-4-methylpiperazine

1-(3-Chloropropyl)-4-methylpiperazine | Piperazine, 1-(3-chloropropyl)-4-methyl- | N-Methylpiperazinopropyl chloride

Standard CAS: 104-16-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104-16-5
Multi CAS
Yes
Molecular Formula
C8H17ClN2
Molecular Weight
176.690000
Exact Mass
176.108026
SMILES
CN1CCN(CC1)CCCCl
InChI
InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
InChIKey
AUERUDPETOKUPT-UHFFFAOYSA-N
Synonyms
1-(3-Chloropropyl)-4-methylpiperazine Piperazine, 1-(3-chloropropyl)-4-methyl- N-Methylpiperazinopropyl chloride BRN 0106074 EINECS 203-181-6

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
49.27
TPSA
6.48

LogP / Solubility

WLOGP
0.86
MLOGP
0.76
XLogP3
1
Consensus LogP
0.87
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-3.19

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation] H316 (50%): Causes mild skin irritation [Warning Skin corrosion/irritation] H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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