[email protected]
CAS 112041-05-1 1,3-Diaminopropane-N,N’-diacetic Acid molecular structure lightbox
CAS RN: 112041-05-1

1,3-Diaminopropane-N,N’-diacetic Acid

Product Availability

Choose a grade to view its available package options.

2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260401 1g In stock Shandong Inquiry
Batchno.20250619 5g Out of stock 1 business days Inquiry
  • Product code: SSC-012563
GET A QUOTE
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: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112041-05-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

112041-05-1 / 2-[3-(carboxymethylamino)propylamino]acetic acid

1,3-Diaminopropane-N,N'-diacetic Acid | 2-[3-(carboxymethylamino)propylamino]acetic acid | MFCD00142534

Standard CAS: 112041-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112041-05-1
Multi CAS
No
Molecular Formula
C7H14N2O4
Molecular Weight
190.200000
Exact Mass
190.095357
SMILES
C(CNCC(=O)O)CNCC(=O)O
InChI
InChI=1S/C7H14N2O4/c10-6(11)4-8-2-1-3-9-5-7(12)13/h8-9H,1-5H2,(H,10,11)(H,12,13)
InChIKey
RKPHYUBLENEQNT-UHFFFAOYSA-N
Synonyms
1,3-Diaminopropane-N,N'-diacetic Acid 2-[3-(carboxymethylamino)propylamino]acetic acid MFCD00142534 2-({3-[(carboxymethyl)amino]propyl}amino)acetic acid 1,3-Propylenediamine-N,N'-diacetic Acid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
45.63
TPSA
98.66

LogP / Solubility

WLOGP
-1.28
MLOGP
-1.12
XLogP3
-5.6
Consensus LogP
-2.67
Log S (ESOL)
0.31
Class (ESOL)
Highly soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very 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)
-4.79

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

Customers Also Viewed

Get In Touch

Contact Us