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2-(Dimethylamino)-1-methylethyl Ester Acetic Acid Hydrochloride
1. Names and Identifiers
- 1.1 Name
- 2-(Dimethylamino)-1-methylethyl Ester Acetic Acid Hydrochloride
- 1.2 Synonyms
- 1-(Dimethylamino)propan-2-yl acetate hydrochloride; 2-Acetoxy-1-N,N-Dimethylamino-2-Propanol HCl;
- 1.3 CAS No.
- 26929-44-2
- 1.4 CID
- 137628736
- 1.5 Molecular Formula
- C7H16ClNO2
- 1.6 Inchi
- InChI=1/C7H15NO2.ClH/c1-6(5-8(3)4)10-7(2)9;/h6H,5H2,1-4H3;1H
- 1.7 InChkey
- IACOMBWJSRSPQB-UHFFFAOYNA-N
- 1.8 Canonical Smiles
- Cl[H].CC(CN(C)C)OC(C)=O
- 1.9 Isomers Smiles
- Cl[H].CC(CN(C)C)OC(C)=O
2. Computed Properties
- Molecular Weight：181.66g/mol
- Molecular Formula：C7H16ClNO2
- Compound Is Canonicalized：True
- XLogP3-AA：181.0869564
- Monoisotopic Mass：181.0869564
- Complexity：112
- Rotatable Bond Count：4
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：3
- Topological Polar Surface Area：29.5
- Heavy Atom Count：：11
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：1
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：2
- CACTVS Substructure Key Fingerprint：AAADceBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAAAAAAHAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
3. Realated Product Infomation
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