[email protected]
CAS 685898-44-6 L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoaMino]-, (Hydrochloride) (1:2) molecular structure lightbox
CAS RN: 685898-44-6

L-Phenylalanine, 4-[bis(2-chloroethyl)oxidoaMino]-, (Hydrochloride) (1:2)

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260407 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS685898-44-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

685898-44-6 / 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;hydrochloride

Standard CAS: 685898-44-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
685898-44-6
Multi CAS
Yes
Molecular Formula
C13H19CL3N2O3
Molecular Weight
357.700000
Exact Mass
356.046126
InChI
InChI=1S/C13H18Cl2N2O3.ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;/h1-4,12H,5-9,16H2,(H,18,19);1H/t12-;/m0./s1
InChIKey
VIOQJIQHAPOIKF-YDALLXLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.34
TPSA
86.38

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us