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CAS 1086391-06-1 Methyl 3-bromoindazole-5-carboxylate molecular structure lightbox
CAS RN: 1086391-06-1

Methyl 3-bromoindazole-5-carboxylate

  • Product code: SSC-009914
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1086391-06-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

1086391-06-1 / methyl 3-bromo-2H-indazole-5-carboxylate

Methyl 3-bromo-1H-indazole-4-carboxylate | Methyl-3-bromoindazole-4-carboxylate | methyl 3-bromo-2H-indazole-4-carboxylate

Standard CAS: 1086391-06-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1086391-06-1
Multi CAS
Yes
Molecular Formula
C9H7BrN2O2
Molecular Weight
255.070000
Exact Mass
253.969090
SMILES
COC(=O)C1=CC2=C(NN=C2C=C1)Br
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12)
InChIKey
JEPZKKWEBQAHAO-UHFFFAOYSA-N
Synonyms
Methyl 3-bromo-1H-indazole-4-carboxylate Methyl-3-bromoindazole-4-carboxylate methyl 3-bromo-2H-indazole-4-carboxylate MFCD03840642 3-BROMO-1H-INDAZOLE-4-CARBOXYLIC ACID METHYL ESTER

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
55.13
TPSA
54.98

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.78

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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