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CAS 1052548-30-7 4-[1-(2-CHLOROBENZYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-1,3-THIAZOL-2-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1052548-30-7

4-[1-(2-CHLOROBENZYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-1,3-THIAZOL-2-AMINE HYDROCHLORIDE

  • Product code: SSC-006979
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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 1052548-30-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1052548-30-7 / 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride

4-[1-(2-chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride | 4-(1-(2-Chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl)thiazol-2-amine hydrochloride | 4-{1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride

Standard CAS: 1052548-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052548-30-7
Multi CAS
No
Molecular Formula
C16H17Cl2N3S
Molecular Weight
354.300000
Exact Mass
353.052024
SMILES
CC1=CC(=C(N1CC2=CC=CC=C2Cl)C)C3=CSC(=N3)N.Cl
InChI
InChI=1S/C16H16ClN3S.ClH/c1-10-7-13(15-9-21-16(18)19-15)11(2)20(10)8-12-5-3-4-6-14(12)17;/h3-7,9H,8H2,1-2H3,(H2,18,19);1H
InChIKey
MOXUABPBHDNARN-UHFFFAOYSA-N
Synonyms
4-[1-(2-chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride 4-(1-(2-Chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl)thiazol-2-amine hydrochloride 4-{1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride 4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride MFCD07289515

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.23
TPSA
43.84

LogP / Solubility

WLOGP
4.93
MLOGP
4.36
XLogP3
4.93
Consensus LogP
4.74
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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