(S)-2-Chloro-4-methyl-N-valeric acid

C₆H₁₁ClO₂CAS 28659-81-6150.60 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₆H₁₁ClO₂
Molar mass: 150.60 g/mol
Exact mass: 150.0448 Da
logP: 1.72Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

28659-81-6

SMILES

CC(C)C[C@@H](C(=O)O)Cl

InChIKey

CBQBIPRPIHIKPW-YFKPBYRVSA-N

InChI

InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

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Names and synonyms

1 names

(S)-2-Chloro-4-methylvaleric Acid

Work with (S)-2-Chloro-4-methyl-N-valeric acid

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

Similar compounds

(S)-2-Chloro-N-butyric acid32653-32-057 % similar 2-Chlorobutanoic acid4170-24-557 % similar L-Leucic acid13748-90-855 % similar 2-Hydroxyisocaproic acid498-36-255 % similar 2,3-Dichloropropionic acid565-64-054 % similar D-Leucine328-38-153 % similar Leucine328-39-253 % similar Leucine61-90-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

tert-Butyl chloroacetate107-59-5 Methyl 5-chloropentanoate14273-86-0 Chloromethyl pivalate18797-19-8 Chloromethyl pivalate18997-19-8 Ethyl 4-chlorobutyrate3153-36-4 6-Chlorohexanoic acid4224-62-8 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane4362-40-7 (R)-(+)-4-Chloromethyl-2,2-dimethyl-1,3-dioxolane57044-24-3

Elsewhere

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