CAS RN: 1002-36-4
2-Heptyn-1-ol
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260411 | 100mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: ICTH0456
- Purity/Analytical Methods: >98.0%(GC)
1002-36-4 / hept-2-yn-1-ol
2-Heptyn-1-ol | RefChem:472846 | 600-040-4
Basic Information
CAS
1002-36-4
Multi CAS
Yes
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
SMILES
CCCCC#CCO
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
InChIKey
OGDYROFIIXDTQK-UHFFFAOYSA-N
Synonyms
2-Heptyn-1-ol
RefChem:472846
600-040-4
hept-2-yn-1-ol
MFCD00039541
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.39
TPSA
20.23
LogP / Solubility
WLOGP
1.17
MLOGP
1.02
XLogP3
1.7
Consensus LogP
1.3
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.33
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H334 (97.5%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P271, P284, P304+P340, P342+P316, P403, and P501
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