CAS 5415-98-5 2-((Dimethylamino)methyl)prop-2-enoic acid (HCID 223581)

Substructure search Find similar structures

Basic information

CAS: 5415-98-5
Standard SMILES: C=C(CN(C)C)C(=O)O
InChIKey: GANOKKCPYBWVRC-UHFFFAOYSA-N
Molecular formula: C6H11NO2
Average molar mass: 129.16 g/mol
Monoisotopic mass: 129.07897859

Names & identifiers

Preferred name: 2-((Dimethylamino)methyl)prop-2-enoic acid
IUPAC: 2-[(dimethylamino)methyl]prop-2-enoic acid
English name: N,N-DiMethyl-2-Methylene-β-alanine
Molecular formula: C6H11NO2
Molecular weight: 129.16

Names & synonyms

2-[(dimethylamino)methyl]prop-2-enoic acid2-((Dimethylamino)methyl)prop-2-enoic acidRefChem:449870824-360-05415-98-52-((dimethylamino)methyl)acrylic acidN,N-Dimethyl-2-methylene-beta-alanineMFCD196562172-Dimethylaminomethylacrylic acid2-((dimethylamino)methyl)acrylicacid2-[(Dimethylamino)methyl]acrylic AcidCS-0168545

Show more names

N,N-Dimethyl-2-methylene-2-alanineN,N-DiMethyl-2-Methylene-β-alanine2-Propenoic acid, 2-[(dimethylamino)methyl]-2-((Dimethylamino)methyl)acrylic acid,98% (stabilized with MEHQ)

N,N-Dimethyl-2-methylene-b-alanine2-[(Dimethylamino)methyl]-2-propenoic Acid; 2-[(Dimethylamino)methyl]acrylic Acid; NSC 11325;NSC113252-dimN,N-Dimethyl-2-methylene- beta -alanineSCHEMBL164434DTXSID702791252-dimethylaminomethyl acrylic acid

Database identifiers

CAS: 5415-98-5
PubChem CID: 223581
DTXSID: DTXSID70279125
EC Number: 824-360-0
Nikkaji: J799.521K

Properties

Computed structural properties

XLogP: -2.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 117.7 · 117.7-119.7 °C
Boiling point: 224.2 · 224.2±23.0 °C(Predicted)
Density: 1.038 · 1.038±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly, Sonicated), Methanol (Slightly)
form: Solid
pka: 2.75 · 2.75±0.11(Predicted)
color: White to Off-White
Stability: Hygroscopic
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H332-H315-H312-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H332-H315-H312-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

UsesN,N-Dimethyl-2-methylene-β-alanine is used in the synthesis of pyrimidine-based pH-sensitive spin probes containing various lipo/hydrophilic properties.