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CAS 17106-12-6 3,5-DIMETHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 17106-12-6

3,5-DIMETHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLIC ACID

  • Product code: SSC-075359
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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 17106-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

17106-12-6 / 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxylic acid

Standard CAS: 17106-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17106-12-6
Multi CAS
No
Molecular Formula
C7H8N2O4
Molecular Weight
184.150000
Exact Mass
184.048407
SMILES
CC1=C(NC(=C1[N+](=O)[O-])C)C(=O)O
InChI
InChI=1S/C7H8N2O4/c1-3-5(7(10)11)8-4(2)6(3)9(12)13/h8H,1-2H3,(H,10,11)
InChIKey
KETFLRPGHDJTMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.88
TPSA
96.23

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.2
Consensus LogP
1.18
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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