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CAS 1073477-06-1 1-(4-Hydroxy-phenyl)-cyclopropanecarbonitrile molecular structure lightbox
CAS RN: 1073477-06-1

1-(4-Hydroxy-phenyl)-cyclopropanecarbonitrile

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  • Product code: starshine_CAS1073477-06-1
  • Purity/Analytical Methods: >99.0%
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1073477-06-1 / 1-(4-hydroxyphenyl)cyclopropane-1-carbonitrile

1-(4-hydroxyphenyl)cyclopropane-1-carbonitrile | RefChem:425676 | 990-955-8

Standard CAS: 1073477-06-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073477-06-1
Multi CAS
No
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
SMILES
C1CC1(C#N)C2=CC=C(C=C2)O
InChI
InChI=1S/C10H9NO/c11-7-10(5-6-10)8-1-3-9(12)4-2-8/h1-4,12H,5-6H2
InChIKey
OBQVBHSAWPVHET-UHFFFAOYSA-N
Synonyms
1-(4-hydroxyphenyl)cyclopropane-1-carbonitrile RefChem:425676 990-955-8 1-(4-Hydroxyphenyl)cyclopropanecarbonitrile 1-(4-Hydroxy-phenyl)-cyclopropanecarbonitrile

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.63
TPSA
44.02

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.31

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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