CAS RN: 1018584-81-0
4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde
- Product code: SSC-002890
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1018584-81-0 / 4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde
4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde | RefChem:507544 | 832-999-1
Basic Information
CAS
1018584-81-0
Multi CAS
No
Molecular Formula
C8H10N2O
Molecular Weight
150.180000
Exact Mass
150.079313
SMILES
C1CCC2=C(C1)C(=NN2)C=O
InChI
InChI=1S/C8H10N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h5H,1-4H2,(H,9,10)
InChIKey
BPKNULLUAAKXPC-UHFFFAOYSA-N
Synonyms
4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde
RefChem:507544
832-999-1
starbld0033659
SCHEMBL2224028
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.62
TPSA
45.75
LogP / Solubility
WLOGP
1.1
MLOGP
0.96
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
![CAS 1018587-80-8 imidazo[1,5-a]pyridine-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1018587-80-8.gif)
