[R(R*,R*)]-2-amino-1-phenylpropane-1,3-diol
Basic information
- CAS
46032-98-8- Standard SMILES
N[C@H](CO)[C@H](O)c1ccccc1- InChIKey
JUCGVCVPNPBJIG-RKDXNWHRSA-N- Molecular formula
- C9H13NO2
- Average molar mass
- 167.2 g/mol
- Monoisotopic mass
- 167.09462866
Names & identifiers
- Preferred name
- [R(R*,R*)]-2-amino-1-phenylpropane-1,3-diol
- IUPAC
- (1R,2R)-2-amino-1-phenylpropane-1,3-diol
- English name
- (1R,2R)-(-)-2-Amino-1-phenyl-1,3-propanediol
- Molecular formula
- C9H13NO2
- Molecular weight
- 167.21
Names & synonyms
(R(R*,R*))-2-Amino-1-phenylpropane-1,3-diol[R(R*,R*)]-2-amino-1-phenylpropane-1,3-diolRefChem:40693946032-98-8(1R,2R)-(-)-2-Amino-1-phenyl-1,3-propanediol(1R,2R)-2-amino-1-phenylpropane-1,3-diol(1r,2r)-2-amino-1-phenyl-1,3-propanediolMFCD00069617EINECS 256-250-8UNII-7Q33891T0E2-Amino-1-phenyl-1,3-propanediol, threo-(-)-7Q33891T0E
Show more names
(1R,2R)-(−(2R,3S)-PHENYLSERINOL(2R,3R)-3-PHENYLSERINOL(1R,2S)-3-Phenylserinol)-2-Amino-1-phenyl-1,3-propanediol(1R,2R)-1-Phenyl-2-aminopropane-1,3-diol(1R,2R)-1-Phenyl-2-amino-1,3-propanediol
1,3-Propanediol, 2-amino-1-phenyl-, (R-(R*,R*))-1,3-Propanediol, 2-amino-1-phenyl-, [R-(R*,R*)]-SCHEMBL147622DTXSID501367494SBB063242AKOS007930191AKOS015888216AT23147
Database identifiers
- CAS
46032-98-8- PubChem CID
- 6452039
- DTXSID
DTXSID501367494- UNII
- 7Q33891T0E
- EC Number
- 256-250-8、611-225-4
- Nikkaji
- J317.018G
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 112 · 112-118 °C (lit.)
- alpha
- -39 · -39 º (c=1, 1N HCl)
- Boiling point
- 295.79 °C · 295.79°C (rough estimate)
- Density
- 1.1222 · 1.1222 (rough estimate)
- refractive index
- -26.5 ° · -26.5 ° (C=1, MeOH)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 11.73 · 11.73±0.45(Predicted)
- Appearance
- Light yellow to light brown Solid
- optical activity
- 23 · [α]23/D 37°, c = 1 in 1 M HCl
- InChI
- 1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m1/s1
- InChIKey
- JUCGVCVPNPBJIG-RKDXNWHRSA-N
- SMILES
- N[C@H](CO)[C@H](O)c1ccccc1
- CAS DataBase Reference
- 46032 · 46032-98-8(CAS DataBase Reference)
- FDA UNII
- 7 Q33891T0E · 7Q33891T0E
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3259 8/PG 3
- hs_code
- 29221985
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses(1R,2R)-()-2-Amino-1-phenyl-1,3-propanediol can be used as a starting material to prepare:Diaryl sulfides, used to synthesize sulfimides and N-tosylsulfimides, applicable as chiral ligands.(S,S)-Reboxetine, a selective norepinephrine reuptake inhibitor (NRI).L-2-Mercaptosuccinic acid, used in the synthesis of polyester with mercapto group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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