Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 10g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
101597-25-5 / 1,1-bis(4-methoxyphenyl)prop-2-yn-1-ol
1,1-bis(4-methoxyphenyl)prop-2-yn-1-ol | DTXSID10405188 | RefChem:213435
Basic Information
CAS
101597-25-5
Multi CAS
No
Molecular Formula
C17H16O3
Molecular Weight
268.310000
Exact Mass
268.109944
SMILES
COC1=CC=C(C=C1)C(C#C)(C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C17H16O3/c1-4-17(18,13-5-9-15(19-2)10-6-13)14-7-11-16(20-3)12-8-14/h1,5-12,18H,2-3H3
InChIKey
RFNDMLXNYMQMGN-UHFFFAOYSA-N
Synonyms
1,1-bis(4-methoxyphenyl)prop-2-yn-1-ol
DTXSID10405188
RefChem:213435
DTXCID30356042
1,1-BIS(4-METHOXYPHENYL)-2-PROPYN-1-OL
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.82
TPSA
38.69
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
