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CAS 180059-04-5 1H-Pyrrole-2,4-dicarboxylicacid,3-amino-,dimethylester(9CI) molecular structure lightbox
CAS RN: 180059-04-5

1H-Pyrrole-2,4-dicarboxylicacid,3-amino-,dimethylester(9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260526 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-080461
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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: 0.25g, 0.1g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 180059-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 3 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

180059-04-5 / dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate

Standard CAS: 180059-04-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180059-04-5
Multi CAS
No
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
SMILES
COC(=O)C1=CNC(=C1N)C(=O)OC
InChI
InChI=1S/C8H10N2O4/c1-13-7(11)4-3-10-6(5(4)9)8(12)14-2/h3,10H,9H2,1-2H3
InChIKey
VFKYODDQOZLTQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
47.88
TPSA
94.41

LogP / Solubility

WLOGP
0.17
MLOGP
0.15
XLogP3
0.6
Consensus LogP
0.31
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81

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
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): 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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