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CAS 163706-61-4 Phosphonic acid, P,P’-(dichloromethylene)bis-, compd. with N,N-dibutyl-1-butanamine (1:1) molecular structure lightbox
CAS RN: 163706-61-4

Phosphonic acid, P,P’-(dichloromethylene)bis-, compd. with N,N-dibutyl-1-butanamine (1:1)

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251104 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260614 250mg In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250325 5g In stock Shenzhen Inquiry
  • Product code: starshine_CAS163706-61-4
  • Purity/Analytical Methods: >99.0%
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163706-61-4 / N,N-dibutylbutan-1-amine;[dichloro(phosphono)methyl]phosphonic acid

Standard CAS: 163706-61-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163706-61-4
Multi CAS
No
Molecular Formula
C13H31Cl2NO6P2
Molecular Weight
430.200000
Exact Mass
429.100367
SMILES
CCCCN(CCCC)CCCC.C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl
InChI
InChI=1S/C12H27N.CH4Cl2O6P2/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,10(4,5)6)11(7,8)9/h4-12H2,1-3H3;(H2,4,5,6)(H2,7,8,9)
InChIKey
NDWFZUQKBXXXGW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
4
Molar refractivity
99.69
TPSA
118.3

LogP / Solubility

WLOGP
4.12
MLOGP
3.65
XLogP3
4.12
Consensus LogP
3.96
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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