CAS RN: 52084-84-1
2-amino-5-(aminomethyl)naphthalene-1-sulphonic acid
- Product code: SSC-159141
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: 25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
52084-84-1 / 2-amino-5-(aminomethyl)naphthalene-1-sulfonic acid
Basic Information
CAS
52084-84-1
Multi CAS
Yes
Molecular Formula
C11H12N2O3S
Molecular Weight
252.290000
Exact Mass
252.056863
InChI
InChI=1S/C11H12N2O3S/c12-6-7-2-1-3-9-8(7)4-5-10(13)11(9)17(14,15)16/h1-5H,6,12-13H2,(H,14,15,16)
InChIKey
KTVWISLTJPDQQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
66.07
TPSA
106.41
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
-1.6
Consensus LogP
0.18
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
