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 | Shenzhen | Inquiry |
645-14-7 / 2-(1H-imidazol-5-yl)acetaldehyde
Basic Information
CAS
645-14-7
Multi CAS
No
Molecular Formula
C5H6N2O
Molecular Weight
110.110000
Exact Mass
110.048013
InChI
InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)
InChIKey
MQSRGWNVEZRLDK-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.36
TPSA
45.75
LogP / Solubility
WLOGP
0.15
MLOGP
0.12
XLogP3
-0.5
Consensus LogP
-0.08
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-3.28
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
Customers Also Viewed
-
3-HYDROXY-4-METHOXYPHENETHYLAMINE HYDROCHLORIDE
- CAS RN: 645-33-0
- Product Code: SSC-174239
-
-
GUANETHIDINE SULFATE
- CAS RN: 645-43-2
- Product Code: starshine_CAS645-43-2
- Purity/Analytical method: >99.0%
-
-
-
