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: 25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
10601-19-1 / 5-methoxy-1H-indole-3-carbaldehyde
5-Methoxyindole-3-carbaldehyde | RefChem:536731 | 5-Methoxyindole-3-carboxaldehyde
Basic Information
CAS
10601-19-1
Multi CAS
Yes
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
COC1=CC2=C(C=C1)NC=C2C=O
InChI
InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
InChIKey
TUWARWGEOHQXCO-UHFFFAOYSA-N
Synonyms
5-Methoxyindole-3-carbaldehyde
RefChem:536731
5-Methoxyindole-3-carboxaldehyde
5-Methoxy-1H-indole-3-carbaldehyde
3-Formyl-5-methoxyindole
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.24
TPSA
42.09
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.7
Consensus LogP
1.81
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.38
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 (97.9%): 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 881219-73-4 1,2,3-Trimethyl-3H-benzo[e]indole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3119-jpgcontextbwfzdgvyfhjvb3r8mzc2ntb8aw1hz2uvanblz3xomzmvaddllzg5mzi2nja4nzexotgvvdmxmtkuanbnfdviowrmzdc1n2yxymq2odfknwezzdizmgq0zjzimtg0mze1mgyzyjcymze4mzm1mmeyyjq0nzfmyzc2ywm5zjm.jpeg)
