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CAS 1052546-88-9 5-METHOXY-2-METHYL-1-PROPYL-1H-INDOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1052546-88-9

5-METHOXY-2-METHYL-1-PROPYL-1H-INDOLE-3-CARBOXYLIC ACID

  • Product code: SSC-006978
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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: 0.25g
  • 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 1052546-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1052546-88-9 / N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide;hydrochloride

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide hydrochloride | N-(4-(4-Benzylpiperazin-1-yl)phenyl)-2-chloroacetamide hydrochloride | RefChem:826920

Standard CAS: 1052546-88-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052546-88-9
Multi CAS
No
Molecular Formula
C19H23Cl2N3O
Molecular Weight
380.300000
Exact Mass
379.121818
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)CCl.Cl
InChI
InChI=1S/C19H22ClN3O.ClH/c20-14-19(24)21-17-6-8-18(9-7-17)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16;/h1-9H,10-15H2,(H,21,24);1H
InChIKey
DVWBUKWSAWMONM-UHFFFAOYSA-N
Synonyms
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide hydrochloride N-(4-(4-Benzylpiperazin-1-yl)phenyl)-2-chloroacetamide hydrochloride RefChem:826920 826-845-2 N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
106.97
TPSA
35.58

LogP / Solubility

WLOGP
3.61
MLOGP
3.2
XLogP3
3.61
Consensus LogP
3.47
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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]
Precautionary Statement Codes
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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