CAS RN: 202185-84-0
Homopiperazine-1,4-bis(2-ethanesulfonic acid)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS202185-84-0
- Purity/Analytical Methods: >99.0%
202185-84-0 / 2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethanesulfonic acid
Basic Information
CAS
202185-84-0
Multi CAS
No
Molecular Formula
C9H20N2O6S2
Molecular Weight
316.400000
Exact Mass
316.076279
SMILES
C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O
InChI
InChI=1S/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)
InChIKey
QZTMPPUJIVQNKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
70.33
TPSA
115.22
LogP / Solubility
WLOGP
-1.23
MLOGP
-1.07
XLogP3
-6.4
Consensus LogP
-2.9
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.52
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P405, and P501
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