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CAS 1253912-00-3 2,3-DiMethyl-2H-indazole-… molecular structure lightbox
CAS RN: 1253912-00-3

2,3-DiMethyl-2H-indazole-…

  • Product code: SSC-030105
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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 1253912-00-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1253912-00-3 / (2,3-dimethylindazol-6-yl)boronic acid

Standard CAS: 1253912-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253912-00-3
Multi CAS
No
Molecular Formula
C9H11BN2O2
Molecular Weight
190.010000
Exact Mass
190.091358
SMILES
B(C1=CC2=NN(C(=C2C=C1)C)C)(O)O
InChI
InChI=1S/C9H11BN2O2/c1-6-8-4-3-7(10(13)14)5-9(8)11-12(6)2/h3-5,13-14H,1-2H3
InChIKey
FBEURACXBMNIJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.28
TPSA
58.28

LogP / Solubility

WLOGP
-0.44
MLOGP
-0.39
XLogP3
-0.44
Consensus LogP
-0.42
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.19

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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