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CAS 180258-46-2 4-AMINO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER HCL molecular structure lightbox
CAS RN: 180258-46-2

4-AMINO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER HCL

  • Product code: SSC-080682
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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: 5g, 1g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 180258-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 3 In Stock Beijing Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

180258-46-2 / ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride

Standard CAS: 180258-46-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180258-46-2
Multi CAS
No
Molecular Formula
C7H12ClN3O2
Molecular Weight
205.640000
Exact Mass
205.061804
SMILES
CCOC(=O)C1=NC(=CN1C)N.Cl
InChI
InChI=1S/C7H11N3O2.ClH/c1-3-12-7(11)6-9-5(8)4-10(6)2;/h4H,3,8H2,1-2H3;1H
InChIKey
CQRVNNMJJDJXPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.82
TPSA
70.14

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
0.6
Consensus LogP
0.58
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-3.55

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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