Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 3 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 3 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 1 In Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
27000-00-6 / methyl 2-hydroxy-3-phenylpropanoate
Basic Information
CAS
27000-00-6
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
COC(=O)C(CC1=CC=CC=C1)O
InChI
InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChIKey
NMPPJJIBQQCOOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.17
TPSA
46.53
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
1.5
Consensus LogP
0.98
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
-
Dimethyl (S)-(-)-Methylsuccinate
- CAS RN: 63163-08-6
- Product Code: ICTM1232
- Purity/Analytical method: >98.0%(GC)
-
-
