6-Amino-3-butyl-phthalide

HCID 9877706

Notes Reactions

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Basic information

CAS: 385810-91-3
Standard SMILES: CCCCC1OC(=O)c2cc(N)ccc21
InChIKey: DQBGVUCLKLYTJM-UHFFFAOYSA-N
Molecular formula: C12H15NO2
Average molar mass: 205.25 g/mol
Monoisotopic mass: 205.11027872

Names & identifiers

Preferred name: 6-Amino-3-butyl-phthalide
IUPAC: 6-amino-3-butyl-3H-2-benzofuran-1-one

Names & synonyms

6-Amino-3-butyl-phthalide6-amino-3-butyl-2-benzofuran-1(3H)-one385810-91-3SCHEMBL6738033CHEMBL2347887DTXSID60876844DTXSID70432192DQBGVUCLKLYTJM-UHFFFAOYSA-N1(3H)-Isobenzofuranone,3-Bu-6-NH2AA-504/32132011

Database identifiers

CAS: 385810-91-3
PubChem CID: 9877706
DTXSID: DTXSID70432192
ChEMBL: CHEMBL2347887
Nikkaji: J2.052.351D

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 242

Related reactions

21 records

New reaction record

HRID 88910As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 106684As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 109346As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 181849As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 198964As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 675788As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 827738As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1151847As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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