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CAS 1313020-26-6

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CHEMISTRY

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Chemistry

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Also known as: 1313020-26-6, Isopropyl 4-(5-amino-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate, 1h-benzimidazole-2-butanoic acid, 5-amino-1-methyl-, 1-methylethyl ester, Schembl2016350, Wnnxawpaxnzyef-uhfffaoysa-n, Akos032961211

Molecular Formula

C₁₅H₂₁N₃O₂

Molecular Weight

275.35 g/mol

InChI Key

WNNXAWPAXNZYEF-UHFFFAOYSA-N

CAS 1313020-26-6

1 2D Structure

CAS 1313020-26-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl 4-(5-amino-1-methylbenzimidazol-2-yl)butanoate

2.1.2 InChI

InChI=1S/C15H21N3O2/c1-10(2)20-15(19)6-4-5-14-17-12-9-11(16)7-8-13(12)18(14)3/h7-10H,4-6,16H2,1-3H3

2.1.3 InChI Key

WNNXAWPAXNZYEF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1313020-26-6

2. Isopropyl 4-(5-amino-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

3. 1h-benzimidazole-2-butanoic Acid, 5-amino-1-methyl-, 1-methylethyl Ester

4. Schembl2016350

5. Wnnxawpaxnzyef-uhfffaoysa-n

6. Akos032961211

2.3 Create Date

2011-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁N₃O₂
Molecular Weight	275.35 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	70.1
Heavy Atom Count	20
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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