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3-Furanamine, tetrahydro-N-2-propyn-1-yl- structure

3-Furanamine, tetrahydro-N-2-propyn-1-yl- structure

3-Furanamine, tetrahydro-N-2-propyn-1-yl-

Iupac Name：6-acetamido-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

CAS No.: 109603-48-7

Molecular Weight：572.56542

Modify Date.: 2021-08-10 18:50

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1. Names and Identifiers

1.1 Name: 3-Furanamine, tetrahydro-N-2-propyn-1-yl-
1.2 Synonyms: n-(prop-2-yn-1-yl)oxolan-3-amine

1.3 CAS No.: 109603-48-7

1.4 CID: 30083

1.5 Molecular Formula: C₁₀H₁₈O₃ (isomer)

1.6 Inchi: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)

1.7 InChkey: INOIOAWTVPHTCJ-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O

1.9 Isomers Smiles: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O

2. Properties

3.1 pKa: 7.20±0.20(Predicted)

3. Computational chemical data

Molecular Weight: 572.56542g/mol
Molecular Formula: C_₁₀H_₁₈O_₃
Compound Is Canonicalized: True
XLogP3-AA: 0.7
Exact Mass: 573.01817195
Monoisotopic Mass: 573.01817195
Complexity: 1150
Rotatable Bond Count: 9
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 13
Topological Polar Surface Area: 251
Heavy Atom Count: 37
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.Computational chemical data

4.Recommended Suppliers