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CAS 120221-14-9 2-CHLORO-4-NITROPHENYL-BETA-D-GLUCO- PYRANOSIDE* molecular structure lightbox
CAS RN: 120221-14-9

2-CHLORO-4-NITROPHENYL-BETA-D-GLUCO- PYRANOSIDE*

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260414 1g In stock Shanghai Inquiry
Batchno.20260420 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250310 5g In stock Shanghai Inquiry
  • Product code: SSC-021076
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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: >97%
  • 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 120221-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

120221-14-9 / (2S,3R,4S,5S,6R)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

2-Chloro-4-nitrophenyl-a-D-mannopyranoside | (2S,3R,4S,5R,6R)-2-(2-CHLORO-4-NITROPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL | (2R,3R,4S,5S,6R)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Standard CAS: 120221-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120221-14-9
Multi CAS
Yes
Molecular Formula
C12H14ClNO8
Molecular Weight
335.690000
Exact Mass
335.040794
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
PJCVBKZRKNFZOD-RMPHRYRLSA-N
Synonyms
2-Chloro-4-nitrophenyl-a-D-mannopyranoside (2S,3R,4S,5R,6R)-2-(2-CHLORO-4-NITROPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL (2R,3R,4S,5S,6R)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol PD045322 2-Chloro-4-nitrophenyl b-D-glucopyranoside

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
72.5
TPSA
142.52

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.49
XLogP3
0.1
Consensus LogP
-0.32
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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