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CAS 156077-56-4 1,2,4-butanetriol-3-(1,4,7,10-tetraazacyclododec-1-yl)4hydrochloride molecular structure lightbox
CAS RN: 156077-56-4

1,2,4-butanetriol-3-(1,4,7,10-tetraazacyclododec-1-yl)4hydrochloride

  • Product code: SSC-065224
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 156077-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Beijing Inquiry
25g >95% 0 Out of Stock Shenzhen Inquiry

156077-56-4 / 3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride

Standard CAS: 156077-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156077-56-4
Multi CAS
No
Molecular Formula
C12H32Cl4N4O3
Molecular Weight
422.200000
Exact Mass
422.119902
SMILES
C1CNCCN(CCNCCN1)C(CO)C(CO)O.Cl.Cl.Cl.Cl
InChI
InChI=1S/C12H28N4O3.4ClH/c17-9-11(12(19)10-18)16-7-5-14-3-1-13-2-4-15-6-8-16;;;;/h11-15,17-19H,1-10H2;4*1H
InChIKey
FYFSGGAVTBSKBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
6
Molar refractivity
103.14
TPSA
100.02

LogP / Solubility

WLOGP
-1.53
MLOGP
-1.32
XLogP3
-1.53
Consensus LogP
-1.46
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
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)
-6.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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