Methyl azetidine-3-carboxylate hydrochloride supplier

Name
3-AZETIDINECARBOXYLIC ACID, METHYL ESTER, HYDROCHLORIDE
EINECS 815-099-3
CAS No. 100202-39-9
Article Data22
CAS DataBase
Density
Solubility Soluble in water
Melting Point 93.0 to 97.0 °C
Formula C₅H₉NO₂^.HCl
Boiling Point 190.9 °C at 760 mmHg
Molecular Weight 151.593
Flash Point 69.3 °C
Transport Information
Appearance
Safety 26
Risk Codes 36
Molecular Structure
Hazard Symbols
Synonyms 3-Azetidinecarboxylicacid, methyl ester, hydrochloride (9CI);Azetidine-3-carboxylic acid methyl ester hydrochloride;
PSA 38.33000
LogP 0.50960

Methyl azetidine-3-carboxylate hydrochloride Specification

The IUPAC name of 3-Azetidinecarboxylicacid, methyl ester, hydrochloride (1:1) is methyl azetidine-3-carboxylate hydrochloride. With the CAS registry number 100202-39-9, it is also named as Azetidine-3-carboxylic acid methyl ester hydrochloride. The product's category is B-Amino. In addition, its molecular formula is C₅H₉NO₂^.HCl and molecular weight is 151.59.

The other characteristics of 3-Azetidinecarboxylicacid, methyl ester, hydrochloride (1:1) can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 38.33 Å²; (10)Flash Point: 69.3 °C; (11)Enthalpy of Vaporization: 43.58 kJ/mol; (12)Boiling Point: 190.9 °C at 760 mmHg; (13)Vapour Pressure: 0.449 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.COC(=O)C1CNC1
(2)InChI: InChI=1/C5H9NO2.ClH/c1-8-5(7)4-2-6-3-4;/h4,6H,2-3H2,1H3;1H
(3)InChIKey: UOCWTLBPYROHEF-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C5H9NO2.ClH/c1-8-5(7)4-2-6-3-4;/h4,6H,2-3H2,1H3;1H
(5)Std. InChIKey: UOCWTLBPYROHEF-UHFFFAOYSA-N

Product Name

3-AZETIDINECARBOXYLIC ACID, METHYL ESTER, HYDROCHLORIDE

Methyl azetidine-3-carboxylate hydrochloride Specification

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