L-Alanine isopropyl ester hydrochloride

C₆H₁₄ClNO₂CAS 39825-33-7167.63 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₆H₁₄ClNO₂
Molar mass: 167.63 g/mol
Exact mass: 167.0713 Da
logP: 0.71Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed12.5% of notifiers
H315 Causes skin irritation62.5% of notifiers
H319 Causes serious eye irritation62.5% of notifiers
H335 May cause respiratory irritation25% of notifiers
H371 May cause damage to organs12.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

39825-33-7

SMILES

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

InChIKey

YAQKNCSWDMGPOY-JEDNCBNOSA-N

InChI

InChI=1S/C6H13NO2.ClH/c1-4(2)9-6(8)5(3)7;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with L-Alanine isopropyl ester hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-Alanine isopropyl ester hydrochloride62062-65-1

Similar compounds

(±)-Alanine methyl ester hydrochloride13515-97-462 % similar (R)-2-Aminopropionic acid methyl ester hydrochloride14316-06-462 % similar Alanine methyl ester hydrochloride2491-20-562 % similar (S)-Alanine ethyl ester hydrochloride1115-59-956 % similar tert-Butyl alaninate hydrochloride13404-22-356 % similar D-Alanine tert-butyl ester hydrochloride59531-86-156 % similar DL-α-Alanine ethyl ester hydrochloride617-27-656 % similar H-D-Ala-oet hcl6331-09-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl α-aminoisobutyrate hydrochloride17288-15-2 Methyl D-valinate hydrochloride21685-47-2 Glycine tert-butyl ester hydrochloride27532-96-3 Methyl 5-aminopentanoate hydrochloride29840-56-0 Methyl DL-valinate hydrochloride5619-05-6 Methyl L-valinate hydrochloride6306-52-1 4-Aminobutyric acid ethyl ester hydrochloride6937-16-2

Elsewhere

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