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CAS 20898-85-5 2-Thiophenemethanol, 5-nitro- (7CI,8CI,9CI) molecular structure lightbox
CAS RN: 20898-85-5

2-Thiophenemethanol, 5-nitro- (7CI,8CI,9CI)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251002 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-098409
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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: >97%
  • 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 20898-85-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 3 In Stock Hong Kong Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

20898-85-5 / (5-nitrothiophen-2-yl)methanol

Standard CAS: 20898-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20898-85-5
Multi CAS
No
Molecular Formula
C5H5NO3S
Molecular Weight
159.170000
Exact Mass
158.999014
SMILES
C1=C(SC(=C1)[N+](=O)[O-])CO
InChI
InChI=1S/C5H5NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2
InChIKey
QYNOWSBTIMNUDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
36.9
TPSA
63.37

LogP / Solubility

WLOGP
1.15
MLOGP
1.01
XLogP3
0.9
Consensus LogP
1.02
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.69
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)
-2.88

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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