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CAS 1022158-35-5 4-BroMo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole molecular structure lightbox
CAS RN: 1022158-35-5

4-BroMo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole

  • Product code: SSC-003513
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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: ＞97%
  • 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 1022158-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1022158-35-5 / 4-bromo-1-(oxan-2-yl)indazole

4-BROMO-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-INDAZOLE | RefChem:518927 | 821-258-8

Standard CAS: 1022158-35-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1022158-35-5
Multi CAS
Yes
Molecular Formula
C12H13BrN2O
Molecular Weight
281.150000
Exact Mass
280.021130
SMILES
C1CCOC(C1)N2C3=C(C=N2)C(=CC=C3)Br
InChI
InChI=1S/C12H13BrN2O/c13-10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-16-12/h3-5,8,12H,1-2,6-7H2
InChIKey
SSJAOWRBTUOVMD-UHFFFAOYSA-N
Synonyms
4-BROMO-1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-INDAZOLE RefChem:518927 821-258-8 4-bromo-1-(oxan-2-yl)-1H-indazole 4-bromo-1-(oxan-2-yl)indazole

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.27
TPSA
27.05

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3
Consensus LogP
3.2
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly 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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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