CAS RN: 97781-16-3
2-ACETOXYBENZOIC-3,4,5,6-D4 ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250511 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS97781-16-3
- Purity/Analytical Methods: >99.0%
97781-16-3 / 2-acetyloxybenzoic acid
Basic Information
CAS
97781-16-3
Multi CAS
Yes
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i2D,3D,4D,5D
InChIKey
BSYNRYMUTXBXSQ-QFFDRWTDSA-N
Physical Properties
Melting Point
275 °F (NTP, 1992)
138-140
135 °C (rapid heating)
135 °C
275 °F
Boiling Point
284 °F at 760 mmHg (decomposes) (NTP, 1992)
284 °F (decomposes)
284 °F (Decomposes)
Density
1.4 (NTP, 1992) - Denser than water; will sink
1.40
1.4 g/cm³
1.35
Physical Description
Acetylsalicylic acid appears as odorless white crystals or crystalline powder with a slightly bitter taste. (NTP, 1992)
Odorless, colorless to white, crystal-line powder. [aspirin] [Note: Develops the vinegar-like odor of acetic acid on contact with moisture.]
Solid
COLOURLESS-TO-WHITE CRYSTALS OR WHITE CRYSTALLINE POWDER WITH CHARACTERISTIC ODOUR.
Odorless, colorless to white, crystal-line powder.
Appearance
Monoclinic tablets or needle-like crystals
Colorless to white, crystalline powder.
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.71
TPSA
63.6
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.2
Consensus LogP
1.22
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-2.89
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
-
-
-
1-O-(CIS-9-OCTADECENYL)-SN-GLYCERO-3-PHOSPHOCHOLINE
- CAS RN: 97802-55-6
- Product Code: starshine_CAS97802-55-6
- Purity/Analytical method: >99.0%
-
(1R,4S,4aR,9aS)-rel-1,4,4a,9a-Tetrahydro-4a-methyl-1,4-methanoanthracene-9,10-dione
- CAS RN: 97804-50-7
- Product Code: SSC-212379
-
4,5,6,7-TETRAHYDRO-THIAZOLO[5,4-C]PYRIDIN-2-YLAMINE
- CAS RN: 97817-23-7
- Product Code: SSC-212380
-
![CAS 97817-23-7 4,5,6,7-TETRAHYDRO-THIAZOLO[5,4-C]PYRIDIN-2-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/97817-23-7.gif)
