CAS 10068-52-7 N-[(BENZYLOXY)CARBONYL]-3,3,3-TRIFLUOROALANINE molecular structure

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CAS RN: 10068-52-7

N-[(BENZYLOXY)CARBONYL]-3,3,3-TRIFLUOROALANINE

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1 package records0 with current stock1 grade group

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20260521	100mg / 250mg	Out of stock	5-7 business days	Inquiry

Product code: SSC-001348

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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: 1g
Available purity: ＞97%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

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Reference Pack Sizes

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Recorded sizes, purity and stock details for CAS 10068-52-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	＞97%	0 Out of Stock	Shanghai	Inquiry

10068-52-7 / 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoic acid

Alanine, 3,3,3-trifluoro-N-[(phenylmethoxy)carbonyl]- | (2R)-2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid | 3,3,3-Trifluoro-N-[(phenylmethoxy)carbonyl]alanine

Standard CAS: 10068-52-7 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10068-52-7

Multi CAS

Yes

Molecular Formula

C11H10F3NO4

Molecular Weight

277.200000

Exact Mass

277.056192

SMILES

C1=CC=C(C=C1)COC(=O)NC(C(=O)O)C(F)(F)F

InChI

InChI=1S/C11H10F3NO4/c12-11(13,14)8(9(16)17)15-10(18)19-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)

InChIKey

JBNIYYRTJUAMKZ-UHFFFAOYSA-N

Synonyms

Alanine, 3,3,3-trifluoro-N-[(phenylmethoxy)carbonyl]- (2R)-2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid 3,3,3-Trifluoro-N-[(phenylmethoxy)carbonyl]alanine MFCD28369079 DB-261869

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.27

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

57.24

TPSA

75.63

LogP / Solubility

WLOGP

1.93

MLOGP

1.71

XLogP3

2.2

Consensus LogP

1.95

Log S (ESOL)

-2.74

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.23

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.54

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.04

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501