[email protected]
CAS 1334513-02-8 N-[(S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-Methylethyl ester molecular structure lightbox
CAS RN: 1334513-02-8

N-[(S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-Methylethyl ester

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250514 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-040221
GET A QUOTE
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, 10g, 100g, 5g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1334513-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
10g ≥95% 3 In Stock Beijing Inquiry
100g ≥95% 3 In Stock Hong Kong Inquiry
5g ≥95% 2 In Stock Beijing Inquiry
25g ≥95% 1 In Stock Beijing Inquiry

1334513-02-8 / propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

Standard CAS: 1334513-02-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1334513-02-8
Multi CAS
No
Molecular Formula
C18H17F5NO5P
Molecular Weight
453.300000
Exact Mass
453.076450
SMILES
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30?/m0/s1
InChIKey
MIILDBHEJQLACD-KPORQTCDSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.36
TPSA
73.86

LogP / Solubility

WLOGP
4.88
MLOGP
4.32
XLogP3
4.5
Consensus LogP
4.57
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (83.3%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (66.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H413 (66.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501

Customers Also Viewed

Get In Touch

Contact Us