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CAS 1081-05-6 5-CHLORO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 1081-05-6

5-CHLORO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-009364
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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 1081-05-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1081-05-6 / ethyl 5-chloro-1H-indazole-3-carboxylate

ETHYL 5-CHLORO-1H-INDAZOLE-3-CARBOXYLATE | 5-Chloro-1H-indazole-3-carboxylic acid ethyl ester | MFCD06659780

Standard CAS: 1081-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1081-05-6
Multi CAS
No
Molecular Formula
C10H9ClN2O2
Molecular Weight
224.640000
Exact Mass
224.035255
SMILES
CCOC(=O)C1=NNC2=C1C=C(C=C2)Cl
InChI
InChI=1S/C10H9ClN2O2/c1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9/h3-5H,2H2,1H3,(H,12,13)
InChIKey
RYZAFUIELFHCSW-UHFFFAOYSA-N
Synonyms
ETHYL 5-CHLORO-1H-INDAZOLE-3-CARBOXYLATE 5-Chloro-1H-indazole-3-carboxylic acid ethyl ester MFCD06659780 DTXSID70506968 AKOS016845966

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.06
TPSA
54.98

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.7
Consensus LogP
2.4
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.39

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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