CAS 625-05-8 3-Amino-3-methylbutanoic acid (HCID 2760933)

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Basic information

CAS: 625-05-8
Standard SMILES: CC(C)(N)CC(=O)O
InChIKey: NFQAIWOMJQWGSS-UHFFFAOYSA-N
Molecular formula: C5H11NO2
Average molar mass: 117.15 g/mol
Monoisotopic mass: 117.07897859

Names & identifiers

Preferred name: 3-Amino-3-methylbutanoic acid
IUPAC: 3-amino-3-methylbutanoic acid
English name: 3-Amino-3-methyl-butyric acid
Molecular formula: C5H11NO2
Molecular weight: 117.15

Names & synonyms

3-amino-3-methylbutanoic acid625-05-8DTXSID40375421RefChem:276424DTXCID60326450639-274-73-Amino-3-methylbutyric acid3-Amino-3-methyl-butyric acidMFCD06245495Butanoic acid, 3-amino-3-methyl-3-amino-3-methyl butanoic acida-aminoisovaleric acid

Show more names

beta-Aminoisovaleric acid3-Amino-3-methylbutanoicaciβ,β-diMethyl-β-aMino-propanoic acid

ss-Aminoisovaleriansaure3-Amino-3-methylbutanoic Acid, 90%3-Amino-3-methyl-butyricacid3-amino-3-methyl-butanoic AcidSCHEMBL842193-amino-3-methylbutanoicacidSCHEMBL4108336SCHEMBL10702393

Database identifiers

CAS: 625-05-8
PubChem CID: 2760933
DTXSID: DTXSID40375421
EC Number: 639-274-7
Nikkaji: J79.764B

Properties

Computed structural properties

XLogP: -2.9
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 98.6

Physicochemical properties

Melting point: 232 · 232-233°C
Boiling point: 221 ℃ · 221℃
Density: 1.07 · 1.070
Flash point: 87 ℃ · 87℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Water (Slightly)
form: Solid
pka: 3.69 · 3.69±0.14(Predicted)
color: White
InChI: InChI=1S/C5H11NO2/c1-5(2,6)3-4(7)8/h3,6H2,1-2H3,(H,7,8)
InChIKey: NFQAIWOMJQWGSS-UHFFFAOYSA-N
SMILES: C(O)(=O)CC(N)(C)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2924190090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses3-Amino-3-methylbutanoic Acid acts as a reagent in the preparation of arylsulfonyl methylbutanamides of cycloalkylamines, particularly adamantylamines, as selective inhibitors of human and murine 11β-hydroxysteroid dehydrogenase type 1. Synthesis of acetylcholine and carbamoylcholine analogs as a functionally selective α4β2 nicotinic acetylcholine receptor agonist. Phenamide preparation by coupling reaction.