CAS 1236525-13-5 (S)-Methyl 3-aminopentanoate hydrochloride molecular structure

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CAS RN: 1236525-13-5

(S)-Methyl 3-aminopentanoate hydrochloride

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Batchno.20260317	100mg / 250mg	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS1236525-13-5
Purity/Analytical Methods: >99.0%

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1236525-13-5 / methyl (3S)-3-aminopentanoate;hydrochloride

Standard CAS: 1236525-13-5 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1236525-13-5

Multi CAS

Molecular Formula

C6H14ClNO2

Molecular Weight

167.630000

Exact Mass

167.071306

SMILES

CC[C@@H](CC(=O)OC)N.Cl

InChI

InChI=1S/C6H13NO2.ClH/c1-3-5(7)4-6(8)9-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1

InChIKey

QETMSSQMNUFHHA-JEDNCBNOSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.83

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

42.15

TPSA

52.32

LogP / Solubility

WLOGP

0.71

MLOGP

0.62

XLogP3

0.71

Consensus LogP

0.68

Log S (ESOL)

-1.13

Class (ESOL)

Soluble

Log S (Ali)

-1.45

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.7

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)

-3.24

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

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