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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
103204-69-9 / 4-acetamido-2-methylbenzoic acid
4-Acetamido-2-methylbenzoic acid | 4-(acetylamino)-2-methylbenzoic acid | DTXSID50370624
Basic Information
CAS
103204-69-9
Multi CAS
No
Molecular Formula
C10H11NO3
Molecular Weight
193.200000
Exact Mass
193.073893
SMILES
CC1=C(C=CC(=C1)NC(=O)C)C(=O)O
InChI
InChI=1S/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKey
AQPDTYYKDYMCTH-UHFFFAOYSA-N
Synonyms
4-Acetamido-2-methylbenzoic acid
4-(acetylamino)-2-methylbenzoic acid
DTXSID50370624
RefChem:517277
DTXCID70321658
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.44
TPSA
66.4
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
1.6
Consensus LogP
1.57
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
