Australine

CAT: 0926-MA45274-02Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-MA45274-02Size:10 mg

Selected

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

Quick Request Actions

CAS Number

118396-02-4

MDL Number

MFCD00171232

Smiles

C1CN2[C@@H] ([C@H] ([C@@H] ([C@H]2[C@H]1O) O) O) CO

Molecular Formula

C8H15NO4

Molecular Weight

189.21 g/mol

Controlled

Chemical Information

Australine

Australine is a member of pyrrolizines.

CAS Number	118396-02-4
PubChem CID	442628
IUPAC Name	(1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Molecular Formula	C8H15NO4
Molecular Weight	189.21
XLogP	-1.7
Topological Polar Surface Area	84.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	201

SMILES

C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO

InChI

InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1

InChIKey

AIQMLBKBQCVDEY-OZRXBMAMSA-N

Chemical Structure

2D Structure

CAS: 118396-02-4

CID: 442628

Formula: C8H15NO4

MW: 189.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	189.21
XLogP3	-1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	189.10010796
Monoisotopic Mass	189.10010796
Topological Polar Surface Area	84.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes