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CAS 118757-50-9 2-{Spiro[2.2]pentan-1-yl}ethan-1-ol molecular structure lightbox
CAS RN: 118757-50-9

2-{Spiro[2.2]pentan-1-yl}ethan-1-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS118757-50-9
  • Purity/Analytical Methods: >99.0%
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118757-50-9 / 2-spiro[2.2]pentan-2-ylethanol

2-{spiro[2.2]pentan-1-yl}ethan-1-ol | Spiro[2.2]pentaneethanol | 2-(SPIRO[2.2]PENTAN-1-YL)ETHAN-1-OL

Standard CAS: 118757-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118757-50-9
Multi CAS
No
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
SMILES
C1CC12CC2CCO
InChI
InChI=1S/C7H12O/c8-4-1-6-5-7(6)2-3-7/h6,8H,1-5H2
InChIKey
MJIWDGGQDVOYPX-UHFFFAOYSA-N
Synonyms
2-{spiro[2.2]pentan-1-yl}ethan-1-ol Spiro[2.2]pentaneethanol 2-(SPIRO[2.2]PENTAN-1-YL)ETHAN-1-OL Spiro[2.2]pentane-1-ethanol 2-spiro[2.2]pentan-2-ylethanol

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.48
TPSA
20.23

LogP / Solubility

WLOGP
1.17
MLOGP
1.02
XLogP3
1.4
Consensus LogP
1.2
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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