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CAS 108290-85-3 ETHYL 2-AMINO-5-METHYL-1H-PYRROLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 108290-85-3

ETHYL 2-AMINO-5-METHYL-1H-PYRROLE-3-CARBOXYLATE

  • Product code: SSC-009610
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • 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 108290-85-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

108290-85-3 / ethyl 2-amino-5-methyl-1H-pyrrole-3-carboxylate

ethyl 2-amino-5-methyl-1H-pyrrole-3-carboxylate | DTXSID80556510 | RefChem:342648

Standard CAS: 108290-85-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108290-85-3
Multi CAS
No
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
SMILES
CCOC(=O)C1=C(NC(=C1)C)N
InChI
InChI=1S/C8H12N2O2/c1-3-12-8(11)6-4-5(2)10-7(6)9/h4,10H,3,9H2,1-2H3
InChIKey
CUBCXZWPAGUJPA-UHFFFAOYSA-N
Synonyms
ethyl 2-amino-5-methyl-1H-pyrrole-3-carboxylate DTXSID80556510 RefChem:342648 DTXCID70507293 898-964-8

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.9
TPSA
68.11

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
1.5
Consensus LogP
1.18
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.98

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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