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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
21778-19-8 / (4-methoxyphenyl)phosphonic acid
Basic Information
CAS
21778-19-8
Multi CAS
No
Molecular Formula
C7H9O4P
Molecular Weight
188.120000
Exact Mass
188.023846
SMILES
COC1=CC=C(C=C1)P(=O)(O)O
InChI
InChI=1S/C7H9O4P/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKey
SCMAYTUWDLAAAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.67
TPSA
66.76
LogP / Solubility
WLOGP
0.5
MLOGP
0.44
XLogP3
-0.1
Consensus LogP
0.28
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.51
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
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(4-Bromophenyl)phosphonic Acid
- CAS RN: 16839-13-7
- Product Code: ICTB5015
- Purity/Analytical method: >98.0%(HPLC)
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