CAS RN: 29169-64-0
O-Formyl-D-mandeloyl Chloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250922 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: ICTF0721
- Purity/Analytical Methods: >98.0%(GC)(T)
29169-64-0 / (2-chloro-2-oxo-1-phenylethyl) formate
Basic Information
CAS
29169-64-0
Multi CAS
Yes
Molecular Formula
C9H7CLO3
Molecular Weight
198.600000
Exact Mass
198.008372
InChI
InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H
InChIKey
ZNLABNPTWSKGDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
47.19
TPSA
43.37
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
2.4
Consensus LogP
1.85
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.75
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
2
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