CAS RN: 1688-71-7
4′-AMINOBUTYROPHENONE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250713 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS1688-71-7
- Purity/Analytical Methods: >99.0%
1688-71-7 / 1-(4-aminophenyl)butan-1-one
Basic Information
CAS
1688-71-7
Multi CAS
No
Molecular Formula
C10H13NO
Molecular Weight
163.220000
Exact Mass
163.099714
SMILES
CCCC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3
InChIKey
CYCSOZSEBPZGPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.09
TPSA
43.09
LogP / Solubility
WLOGP
2.25
MLOGP
1.98
XLogP3
1.7
Consensus LogP
1.98
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.12
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
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H334 (50%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
