CAS RN: 16251-77-7
3-PHENYLBUTYRALDEHYDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS16251-77-7
- Purity/Analytical Methods: >99.0%
16251-77-7 / 3-phenylbutanal
Basic Information
CAS
16251-77-7
Multi CAS
No
Molecular Formula
C10H12O
Molecular Weight
148.200000
Exact Mass
148.088815
SMILES
CC(CC=O)C1=CC=CC=C1
InChI
InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKey
MYHGOWDLVRDUFA-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
45.54
TPSA
17.07
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
1.9
Consensus LogP
2.12
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-1.93
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1374 of 1517 companies (only 9.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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- Product Code: starshine_CAS16252-93-0
- Purity/Analytical method: >99.0%
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