CAS RN: 1215178-12-3
(S)-2-(2-Chlorophenyl)-2-hydroxypropionic Acid
- Product code: SSC-024038
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 | Beijing | Inquiry |
1215178-12-3 / (2S)-2-(2-chlorophenyl)-2-hydroxypropanoic acid
Basic Information
CAS
1215178-12-3
Multi CAS
No
Molecular Formula
C9H9ClO3
Molecular Weight
200.620000
Exact Mass
200.024022
SMILES
C[C@](C1=CC=CC=C1Cl)(C(=O)O)O
InChI
InChI=1S/C9H9ClO3/c1-9(13,8(11)12)6-4-2-3-5-7(6)10/h2-5,13H,1H3,(H,11,12)/t9-/m0/s1
InChIKey
ZEXPENITPLXFLY-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.66
TPSA
57.53
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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