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D-threo-Ritalinic Acid

CAT: 0572-TRC-R533125-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R533125-1MGSize:1 mg
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CAS Number
129389-67-9
Synonyms
(αR,2R)-α-Phenyl-2-piperidineacetic Acid; d-Ritalinic Acid
Hazard Statement
Harmful if swallowed
Smiles
OC(=O)[C@@H]([C@H]1CCCCN1)c2ccccc2
Molecular Formula
C13 H17 N O2
Molecular Weight
219.28
InChI
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11?,12-/m1/s1
Additionnal Information
IUPAC name: (2R)-2-phenyl-2-[(2R)-2-piperidyl]acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ritalinic acid, D-threo-
CAS Number129389-67-9
PubChem CID10922012
IUPAC Name(2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetic acid
Molecular FormulaC13H17NO2
Molecular Weight219.28
XLogP-2.4
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity236
SMILES
C1CCN[C@H](C1)[C@@H](C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11-,12-/m1/s1
InChIKey
INGSNVSERUZOAK-VXGBXAGGSA-N
Chemical Structure
2D Structure
2D structure of Ritalinic acid, D-threo-
CAS: 129389-67-9
CID: 10922012
Formula: C13H17NO2
MW: 219.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.28
XLogP3-2.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass219.125928785
Monoisotopic Mass219.125928785
Topological Polar Surface Area49.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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IR180350-01DL-threo-Ritalinic acid
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290161-01L-threo-ritalinic acid discontinued
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