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CAS 106261-64-7 4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride molecular structure lightbox
CAS RN: 106261-64-7

4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride

  • Product code: SSC-008022
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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 106261-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

106261-64-7 / 4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride

4-((4-Methylpiperazin-1-yl)methyl)benzoyl chloride hydrochloride | MFCD32644586 | 4-((4-Methylpiperazin-1-yl)methyl)benzoylchloridehydrochloride

Standard CAS: 106261-64-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106261-64-7
Multi CAS
Yes
Molecular Formula
C13H19Cl3N2O
Molecular Weight
325.700000
Exact Mass
324.056296
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)Cl.Cl.Cl
InChI
InChI=1S/C13H17ClN2O.2ClH/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;;/h2-5H,6-10H2,1H3;2*1H
InChIKey
DDKLQZDSVJKYLJ-UHFFFAOYSA-N
Synonyms
4-((4-Methylpiperazin-1-yl)methyl)benzoyl chloride hydrochloride MFCD32644586 4-((4-Methylpiperazin-1-yl)methyl)benzoylchloridehydrochloride 4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;hydrochloride SCHEMBL2412547

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.9
TPSA
23.55

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.66
Consensus LogP
2.56
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H373 (40%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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