CAS 58620-93-2 Tert-butyl 3-aminopropanoate hydrochloride (HCID 16218890)

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Basic information

CAS: 58620-93-2
Standard SMILES: CC(C)(C)OC(=O)CCN.Cl
InChIKey: DOMTZTVJNZKUNX-UHFFFAOYSA-N
Molecular formula: C7H16ClNO2
Average molar mass: 181.66 g/mol
Monoisotopic mass: 181.08695643

Names & identifiers

Preferred name: Tert-butyl 3-aminopropanoate hydrochloride
IUPAC: tert-butyl 3-aminopropanoate;hydrochloride
English name: H-BETA-ALA-OTBU HCL
Molecular formula: C7H16ClNO2
Molecular weight: 181.66

Names & synonyms

tert-Butyl 3-aminopropanoate hydrochlorideRefChem:893255804-987-658620-93-2H-beta-Ala-OtBu.HClbeta-Alanine tert-butyl ester hydrochlorideH-BETA-ALA-OTBU HCLMFCD00058258H-Beta-Ala-OtBu hydrochloridebeta-Alanine t-butyl ester hydrochlorideb-Alanine Tert-butyl Ester HydrochlorideTERT-BUTYL 3-AMINOPROPANOATE HCL

Show more names

2-Methylpropyl (2S)-2-aMinopropanoateβ-alanine t-butyl ester hydrochlorideβ-Alanine t-butyl ester hydrochlorideβ-Alanine tert-butyl ester hydrochloride[58620-93-2β-Ala-Otbu.HClH-BAla-OtBu.HClH-β-Ala-OtBu·HCl

tert-butyl 3-aminopropanoate;hydrochloridebeta-alanine tert-butylester hydrochlorideH-|A-Ala-OtBu.HClH-|A-Alanine tert inverted exclamation mark currencybutyl ester hydrochlorideb-Ala-OtBu.HClH-?-Ala-OtBu.HClFT-0647779H-beta-Ala-OtBu . HCl

Database identifiers

CAS: 58620-93-2

Properties

Computed structural properties

Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 115

Physicochemical properties

Melting point: 167 · 167-169℃
storage temp.: -20 °C · -20°C
solubility: Clear solution (0.3g in 2ml MeOH).
form: Liquid
color: Clear colorless
InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,3)10-6(9)4-5-8;/h4-5,8H2,1-3H3;1H
InChIKey: DOMTZTVJNZKUNX-UHFFFAOYSA-N
SMILES: C(=O)(CCN)OC(C)(C)C.Cl
CAS DataBase Reference: 58620 · 58620-93-2
UNSPSC Code: 12352209 · 12352209
NACRES: 26 · NA.26
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261
WGK Germany: 3 · 3
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.