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CAS 1094169-69-3 [(3-METHYL-1H-PYRAZOL-5-YL)METHYL]AMINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 1094169-69-3

[(3-METHYL-1H-PYRAZOL-5-YL)METHYL]AMINE DIHYDROCHLORIDE

  • Product code: SSC-010711
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 5g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1094169-69-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry

1094169-69-3 / (5-methyl-1H-pyrazol-3-yl)methanamine;dihydrochloride

5-(Aminomethyl)-3-methylpyrazole dihydrochloride | MFCD06801103 | [(3-Methyl-1H-pyrazol-5-yl)methyl]aminedihydrochloride

Standard CAS: 1094169-69-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1094169-69-3
Multi CAS
No
Molecular Formula
C5H11Cl2N3
Molecular Weight
184.060000
Exact Mass
183.033003
SMILES
CC1=CC(=NN1)CN.Cl.Cl
InChI
InChI=1S/C5H9N3.2ClH/c1-4-2-5(3-6)8-7-4;;/h2H,3,6H2,1H3,(H,7,8);2*1H
InChIKey
CPCNAYPZCHTJDL-UHFFFAOYSA-N
Synonyms
5-(Aminomethyl)-3-methylpyrazole dihydrochloride MFCD06801103 [(3-Methyl-1H-pyrazol-5-yl)methyl]aminedihydrochloride (5-methyl-1H-pyrazol-3-yl)methanamine;dihydrochloride (5-Methyl-1H-pyrazol-3-yl)methanamine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.71
TPSA
54.7

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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