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CAS 163042-96-4 Chloro-IB-MECA molecular structure lightbox
CAS RN: 163042-96-4

Chloro-IB-MECA

Product Availability

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8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 10mg / 50mg / 250mg Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250313 100mg In stock Inquiry
Batchno.20250301 10mg In stock Inquiry
Batchno.20250110 1g Out of stock Inquiry
Batchno.20250126 250mg In stock Inquiry
Batchno.20260408 25mg In stock Inquiry
Batchno.20260624 50mg In stock Inquiry
Batchno.20250512 5mg In stock Inquiry
  • Product code: SSC-070620
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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: 0.25g
  • Available purity: ≥98%
  • 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 163042-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥98% 0 Out of Stock Hong Kong Inquiry

163042-96-4 / (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

Standard CAS: 163042-96-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163042-96-4
Multi CAS
No
Molecular Formula
C18H18ClIN6O4
Molecular Weight
544.700000
Exact Mass
544.012280
SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O
InChI
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChIKey
IPSYPUKKXMNCNQ-PFHKOEEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
4
Molar refractivity
116.81
TPSA
134.42

LogP / Solubility

WLOGP
1.06
MLOGP
0.98
XLogP3
1.9
Consensus LogP
1.31
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, 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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