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CAS 106649-02-9 1-METHYL-1H-INDAZOLE-3-CARBOXY CHLORIDE molecular structure lightbox
CAS RN: 106649-02-9

1-METHYL-1H-INDAZOLE-3-CARBOXY CHLORIDE

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  • Product code: starshine_CAS106649-02-9
  • Purity/Analytical Methods: >99.0%
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106649-02-9 / 1-methylindazole-3-carbonyl chloride

1-methyl-1H-indazole-3-carbonyl chloride | DTXSID00427415 | RefChem:231493

Standard CAS: 106649-02-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106649-02-9
Multi CAS
Yes
Molecular Formula
C9H7ClN2O
Molecular Weight
194.620000
Exact Mass
194.024691
SMILES
CN1C2=CC=CC=C2C(=N1)C(=O)Cl
InChI
InChI=1S/C9H7ClN2O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3
InChIKey
NPNWVMBPSINFBV-UHFFFAOYSA-N
Synonyms
1-methyl-1H-indazole-3-carbonyl chloride DTXSID00427415 RefChem:231493 DTXCID30378249 1-methylindazole-3-carbonyl chloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.9
TPSA
34.89

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
2.4
Consensus LogP
2.02
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.52

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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