CAS RN: 114-21-6
Sodium DL-Mandelate
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-013908
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
114-21-6 / sodium 2-hydroxy-2-phenylacetate
SODIUM MANDELATE | 83WBN2F871 | RefChem:1098813
Basic Information
CAS
114-21-6
Multi CAS
Yes
Molecular Formula
C8H7NaO3
Molecular Weight
174.130000
Exact Mass
174.029288
SMILES
C1=CC=C(C=C1)C(C(=O)[O-])O.[Na+]
InChI
InChI=1S/C8H8O3.Na/c9-7(8(10)11)6-4-2-1-3-5-6;/h1-5,7,9H,(H,10,11);/q;+1/p-1
InChIKey
FWDLHTBMGQEUDU-UHFFFAOYSA-M
Synonyms
SODIUM MANDELATE
83WBN2F871
RefChem:1098813
204-041-7
DL-Mandelic Acid Sodium Salt
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.41
TPSA
60.36
LogP / Solubility
WLOGP
-3.53
MLOGP
-3.11
XLogP3
-3.53
Consensus LogP
-3.39
Log S (ESOL)
1.06
Class (ESOL)
Highly soluble
Log S (Ali)
1.56
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.89
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
