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CAS 1900755-67-0 4-IODO-3,5-DIMETHYL-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOLE molecular structure lightbox
CAS RN: 1900755-67-0

4-IODO-3,5-DIMETHYL-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOLE

  • Product code: SSC-089023
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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 1900755-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1900755-67-0 / 4-iodo-3,5-dimethyl-1-(oxan-2-yl)pyrazole

Standard CAS: 1900755-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1900755-67-0
Multi CAS
No
Molecular Formula
C10H15IN2O
Molecular Weight
306.140000
Exact Mass
306.022910
SMILES
CC1=C(C(=NN1C2CCCCO2)C)I
InChI
InChI=1S/C10H15IN2O/c1-7-10(11)8(2)13(12-7)9-5-3-4-6-14-9/h9H,3-6H2,1-2H3
InChIKey
ORJVGAFMQLKCKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
63.26
TPSA
27.05

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.4
Consensus LogP
2.56
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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