[email protected]
CAS 140-64-7 Pentamidine isethionate molecular structure lightbox
CAS RN: 140-64-7

Pentamidine isethionate

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260422 1g In stock Inquiry
Batchno.20260224 250mg In stock Inquiry
Batchno.20260124 50mg In stock Inquiry
Batchno.20250816 5g In stock Inquiry
  • Product code: starshine_CAS140-64-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

140-64-7 / 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

Standard CAS: 140-64-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
140-64-7
Multi CAS
No
Molecular Formula
C23H36N4O10S2
Molecular Weight
592.700000
Exact Mass
592.187286
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
InChI
InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
InChIKey
YBVNFKZSMZGRAD-UHFFFAOYSA-N

Physical Properties

Melting Point
370 to 378 °F (NTP, 1992)
Physical Description
Pentamidine isethionate appears as odorless white or almost white crystals or powder. Odor also reported as a slight butyric odor. Very bitter taste. pH (5% aqueous solution) 4.5-6.5. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store under refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
14
H-bond acceptors
10
H-bond donors
8
Molar refractivity
146.76
TPSA
267.4

LogP / Solubility

WLOGP
0.62
MLOGP
0.59
XLogP3
0.62
Consensus LogP
0.61
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (98.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us