CAS 253129-03-2 (3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol molecular structure

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CAS RN: 253129-03-2

(3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol

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1 package records0 with current stock1 grade group

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20250922	50mg / 250mg	Out of stock	5-7 business days	Inquiry

Product code: ICTH1200
Purity/Analytical Methods: >96.0%(GC)

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253129-03-2 / (3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol

Standard CAS: 253129-03-2 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

253129-03-2

Multi CAS

Molecular Formula

C12H17NO2

Molecular Weight

207.270000

Exact Mass

207.125929

SMILES

C1[C@@H]([C@H](CN1CC2=CC=CC=C2)O)CO

InChI

InChI=1S/C12H17NO2/c14-9-11-7-13(8-12(11)15)6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2/t11-,12+/m1/s1

InChIKey

XQYUBSUGHRDQSN-NEPJUHHUSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.5

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

58.3

TPSA

43.7

LogP / Solubility

WLOGP

0.47

MLOGP

0.42

XLogP3

Consensus LogP

0.63

Log S (ESOL)

-1.52

Class (ESOL)

Soluble

Log S (Ali)

-1.6

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.76

Class (SILICOS-IT)

Soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.65

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

2.5

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]

Precautionary Statement Codes

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

(3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol

Product Availability

253129-03-2 / (3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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