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CAS 1126424-52-9 tert-butyl 6-(hydroxyMethyl)-1H-indazol-1-carboxylate molecular structure lightbox
CAS RN: 1126424-52-9

tert-butyl 6-(hydroxyMethyl)-1H-indazol-1-carboxylate

  • Product code: SSC-012981
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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 1126424-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1126424-52-9 / tert-butyl 6-(hydroxymethyl)indazole-1-carboxylate

tert-Butyl 6-(hydroxymethyl)-1H-indazole-1-carboxylate | 1-BOC-6-(HYDROXYMETHYL)-1H-INDAZOLE | MFCD11976307

Standard CAS: 1126424-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126424-52-9
Multi CAS
No
Molecular Formula
C13H16N2O3
Molecular Weight
248.280000
Exact Mass
248.116092
SMILES
CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)CO)C=N1
InChI
InChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-11-6-9(8-16)4-5-10(11)7-14-15/h4-7,16H,8H2,1-3H3
InChIKey
JBXIIUJOBLCXRJ-UHFFFAOYSA-N
Synonyms
tert-Butyl 6-(hydroxymethyl)-1H-indazole-1-carboxylate 1-BOC-6-(HYDROXYMETHYL)-1H-INDAZOLE MFCD11976307 tert-butyl 6-(hydroxymethyl)indazole-1-carboxylate TERT-BUTYL 6-(HYDROXYMETHYL)-1H-INDAZOL-1-CARBOXYLATE

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.29
TPSA
64.35

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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