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CAS 1052552-81-4 1-(4-CHLOROBENZYL)-1H-PYRAZOL-5-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1052552-81-4

1-(4-CHLOROBENZYL)-1H-PYRAZOL-5-AMINE HYDROCHLORIDE

  • Product code: SSC-006984
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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 1052552-81-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1052552-81-4 / 2-[(4-chlorophenyl)methyl]pyrazol-3-amine;hydrochloride

1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride | 1-(4-chlorobenzyl)-1H-pyrazol-5-amine hydrochloride | 2-[(4-chlorophenyl)methyl]pyrazol-3-amine;hydrochloride

Standard CAS: 1052552-81-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1052552-81-4
Multi CAS
No
Molecular Formula
C10H11Cl2N3
Molecular Weight
244.120000
Exact Mass
243.033003
SMILES
C1=CC(=CC=C1CN2C(=CC=N2)N)Cl.Cl
InChI
InChI=1S/C10H10ClN3.ClH/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14;/h1-6H,7,12H2;1H
InChIKey
XYCDEBZUXMZCHS-UHFFFAOYSA-N
Synonyms
1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine hydrochloride 1-(4-chlorobenzyl)-1H-pyrazol-5-amine hydrochloride 2-[(4-chlorophenyl)methyl]pyrazol-3-amine;hydrochloride DTXSID50585832 CSB55281

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.44
TPSA
43.84

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.59
Consensus LogP
2.49
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

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

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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