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 |
1150100-77-8 / 4-methyl-3-(1,3-oxazol-2-yl)aniline
4-methyl-3-(1,3-oxazol-2-yl)aniline | RefChem:525196 | 992-234-3
Basic Information
CAS
1150100-77-8
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
CC1=C(C=C(C=C1)N)C2=NC=CO2
InChI
InChI=1S/C10H10N2O/c1-7-2-3-8(11)6-9(7)10-12-4-5-13-10/h2-6H,11H2,1H3
InChIKey
IPIYCICVSHONFK-UHFFFAOYSA-N
Synonyms
4-methyl-3-(1,3-oxazol-2-yl)aniline
RefChem:525196
992-234-3
MFCD14657181
4-methyl-3-(2-oxazolyl)Benzenamine
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.09
TPSA
52.05
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
1.7
Consensus LogP
1.96
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
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
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
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