NSC-370284

CAT: 0607-BA4984-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA4984-25Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

116409-29-1

Form

A solid

Molecular Formula

C21H25NO6

Molecular Weight

387.43

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

6-(1-Pyrrolidinyl(3,4,5-trimethoxyphenyl)methyl)-1,3-benzodioxol-5-ol

CAS Number	116409-29-1
PubChem CID	340208
IUPAC Name	6-[pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
Molecular Formula	C21H25NO6
Molecular Weight	387.4
XLogP	3.3
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	487

SMILES

COC1=CC(=CC(=C1OC)OC)C(C2=CC3=C(C=C2O)OCO3)N4CCCC4

InChI

InChI=1S/C21H25NO6/c1-24-18-8-13(9-19(25-2)21(18)26-3)20(22-6-4-5-7-22)14-10-16-17(11-15(14)23)28-12-27-16/h8-11,20,23H,4-7,12H2,1-3H3

InChIKey

QCXGNLZKUHBIHD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 116409-29-1

CID: 340208

Formula: C21H25NO6

MW: 387.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	387.4
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	387.16818752
Monoisotopic Mass	387.16818752
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	487
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes