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CAS 102628-95-5 (2-Oxa-bicyclo[4.1.0]hept-7-yl)-methanol molecular structure lightbox
CAS RN: 102628-95-5

(2-Oxa-bicyclo[4.1.0]hept-7-yl)-methanol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250925 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS102628-95-5
  • Purity/Analytical Methods: >99.0%
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102628-95-5 / 2-oxabicyclo[4.1.0]heptan-7-ylmethanol

(2-Oxabicyclo[4.1.0]heptan-7-yl)methanol | {2-oxabicyclo[4.1.0]heptan-7-yl}methanol | (2-Oxabicyclo(4.1.0)heptan-7-yl)methanol

Standard CAS: 102628-95-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102628-95-5
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
C1CC2C(C2OC1)CO
InChI
InChI=1S/C7H12O2/c8-4-6-5-2-1-3-9-7(5)6/h5-8H,1-4H2
InChIKey
HPEMQBFOENIWMH-UHFFFAOYSA-N
Synonyms
(2-Oxabicyclo[4.1.0]heptan-7-yl)methanol {2-oxabicyclo[4.1.0]heptan-7-yl}methanol (2-Oxabicyclo(4.1.0)heptan-7-yl)methanol RefChem:396189 989-803-3

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.04
TPSA
29.46

LogP / Solubility

WLOGP
0.4
MLOGP
0.35
XLogP3
0.2
Consensus LogP
0.32
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-3.22

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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