504-96-1 Purity
80%
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Specification
The molecular formula is C12H15N.
The synonyms are 1,2,3,5,6,7-hexahydro-s-indacen-4-amine, 63089-56-5, 4-Amino-1,2,3,5,6,7-hexahydro-s-indacene, and MFCD09840677.
The molecular weight is 173.25 g/mol.
It was created on October 26, 2006.
The IUPAC name is 1,2,3,5,6,7-hexahydro-s-indacen-4-amine.
The InChI is InChI=1S/C12H15N/c13-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7H,1-6,13H2.
The InChIKey is WVCORPDIFAZDQV-UHFFFAOYSA-N.
The Canonical SMILES is C1CC2=CC3=C(CCC3)C(=C2C1)N.
The CAS number is 63089-56-5.
The computed properties include molecular weight (173.25 g/mol), XLogP3-AA (2.9), hydrogen bond donor count (1), rotatable bond count (0), exact mass (173.120449483 g/mol), topological polar surface area (26Ų), heavy atom count (13), complexity (181), isotope atom count, defined atom stereocenter count, undefined atom stereocenter count, defined bond stereocenter count, undefined bond stereocenter count, covalently-bonded unit count, and compound is canonicalized.