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CAS No.: | 100202-39-9 |
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Name: | 3-AZETIDINECARBOXYLIC ACID, METHYL ESTER, HYDROCHLORIDE |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C5H9NO2.HCl |
Molecular Weight: | 151.593 |
Synonyms: | 3-Azetidinecarboxylicacid, methyl ester, hydrochloride (9CI);Azetidine-3-carboxylic acid methyl ester hydrochloride; |
EINECS: | 815-099-3 |
Melting Point: | 93.0 to 97.0 °C |
Boiling Point: | 190.9 °C at 760 mmHg |
Flash Point: | 69.3 °C |
Solubility: | Soluble in water |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 38.33000 |
LogP: | 0.50960 |
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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