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CAS 1079-47-6 METHYL 5-IODO-1H-INDAZOLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 1079-47-6

METHYL 5-IODO-1H-INDAZOLE-3-CARBOXYLATE

  • Product code: SSC-009223
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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 1079-47-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1079-47-6 / methyl 5-iodo-1H-indazole-3-carboxylate

METHYL 5-IODO-1H-INDAZOLE-3-CARBOXYLATE | MFCD07371578 | 1H-Indazole-3-carboxylic acid, 5-iodo-, methyl ester

Standard CAS: 1079-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1079-47-6
Multi CAS
No
Molecular Formula
C9H7IN2O2
Molecular Weight
302.070000
Exact Mass
301.955230
SMILES
COC(=O)C1=NNC2=C1C=C(C=C2)I
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h2-4H,1H3,(H,11,12)
InChIKey
NTDHIBWHDCGFSK-UHFFFAOYSA-N
Synonyms
METHYL 5-IODO-1H-INDAZOLE-3-CARBOXYLATE MFCD07371578 1H-Indazole-3-carboxylic acid, 5-iodo-, methyl ester SCHEMBL1141823 SCHEMBL26875246

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.15
TPSA
54.98

LogP / Solubility

WLOGP
1.95
MLOGP
1.73
XLogP3
2.4
Consensus LogP
2.03
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

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
1.5

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