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CAS 1565-75-9 2-PHENYL-2-BUTANOL molecular structure lightbox
CAS RN: 1565-75-9

2-PHENYL-2-BUTANOL

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Batchno.20251227 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1565-75-9
  • Purity/Analytical Methods: >99.0%
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1565-75-9 / 2-phenylbutan-2-ol

Standard CAS: 1565-75-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1565-75-9
Multi CAS
No
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
SMILES
CCC(C)(C1=CC=CC=C1)O
InChI
InChI=1S/C10H14O/c1-3-10(2,11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3
InChIKey
XGLHYBVJPSZXIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.3
TPSA
20.23

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
2.2
Consensus LogP
2.17
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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