CAS 2016-04-8 N,N-DIMETHYLFORMAMIDE DIBENZYL ACETAL molecular structure

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CAS RN: 2016-04-8

N,N-DIMETHYLFORMAMIDE DIBENZYL ACETAL

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20251221	1g / 5g / 25g	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS2016-04-8
Purity/Analytical Methods: >99.0%

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2016-04-8 / N,N-dimethyl-1,1-bis(phenylmethoxy)methanamine

Standard CAS: 2016-04-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

2016-04-8

Multi CAS

Molecular Formula

C17H21NO2

Molecular Weight

271.350000

Exact Mass

271.157229

SMILES

CN(C)C(OCC1=CC=CC=C1)OCC2=CC=CC=C2

InChI

InChI=1S/C17H21NO2/c1-18(2)17(19-13-15-9-5-3-6-10-15)20-14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

InChIKey

JFIKHFNGAURIIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.29

Rotatable bonds

H-bond acceptors

Molar refractivity

79.94

TPSA

21.7

LogP / Solubility

WLOGP

3.27

MLOGP

2.88

XLogP3

3.2

Consensus LogP

3.12

Log S (ESOL)

-3.56

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.14

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.97

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.06

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

1.5

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

N,N-DIMETHYLFORMAMIDE DIBENZYL ACETAL

Product Availability

2016-04-8 / N,N-dimethyl-1,1-bis(phenylmethoxy)methanamine

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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