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1-Propanol,2-[(phenylmethyl)amino]-, (2S)-

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Name

1-Propanol,2-[(phenylmethyl)amino]-, (2S)-

EINECS N/A
CAS No. 6940-80-3 Density 1.02 g/cm3
PSA 32.26000 LogP 1.54790
Solubility N/A Melting Point 47-49 °C(Solv: cyclohexane (110-82-7); ligroine (8032-32-4))
Formula C10H15NO Boiling Point 292.2 °C at 760 mmHg
Molecular Weight 165.235 Flash Point 120 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 6940-80-3 (N-BENZYL-L-ALANINOL) Hazard Symbols N/A
Synonyms

1-Propanol,2-(benzylamino)-, L-(+)- (8CI);1-Propanol, 2-[(phenylmethyl)amino]-, (S)-;(2S)-(Benzylamino)propan-1-ol;(S)-2-Benzylamino-1-propanol;(S)-N-Benzylalaninol;N-Benzyl-L-alaninol;NSC 60401;

Article Data 27

1-Propanol,2-[(phenylmethyl)amino]-, (2S)- Synthetic route

7244-67-9

N-benzoyl-L-alanine methyl ester

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran for 3h; Heating;87%
With lithium aluminium tetrahydride In tetrahydrofuran for 3.5h; Reduction; Heating;
With lithium aluminium tetrahydride In tetrahydrofuran
2749-11-3

(S)-Alaninol

100-52-7

benzaldehyde

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
Stage #1: (S)-Alaninol; benzaldehyde In ethanol for 6h; Reflux;
Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 4h; Cooling with ice;
86%
With sodium tetrahydroborate In methanol at 0℃; for 1h;84%
With sodium cyanoborohydride; acetic acid In methanol Ambient temperature;75.3%
6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran for 5h; Heating;77%
2198-64-3

N-benzoyl-L-alanine

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
With lithium aluminium tetrahydride; diethyl ether
With sodium hydroxide; sodium tetrahydroborate; sulfuric acid 1.) THF, ether, room temp., overnight 2.) reflux, 3 h; Yield given. Multistep reaction;
With lithium aluminium tetrahydride In tetrahydrofuran for 24h; Heating;
With lithium aluminium tetrahydride In tetrahydrofuran Heating;
3217-09-2

(RS)-2-benzylaminopropanol

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
With L-Tartaric acid
6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
With lithium borohydride; chloro-trimethyl-silane In tetrahydrofuran for 24h;
56-41-7

L-alanin

100-52-7

benzaldehyde

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
Multistep reaction;
65943-49-9, 86941-35-7, 86941-38-0, 40916-81-2

(S)-2-{[1-Phenyl-meth-(E)-ylidene]-amino}-propan-1-ol

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
With sodium tetrahydroborate In methanol at 0℃; for 2h;
With sodium tetrahydroborate In ethanol
With sodium tetrahydroborate In ethanol at 20℃; for 2h;
With sodium tetrahydroborate
With sodium tetrahydroborate In ethanol at 0℃;

bis(tetraethylammonium) carbonate

458560-71-9

(S)-3-benzyl-4-methyl-[1,2,3]-oxathiazolidine-2,2-dioxide

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
Stage #1: bis(tetraethylammonium) carbonate; (S)-3-benzyl-4-methyl-[1,2,3]-oxathiazolidine-2,2-dioxide In acetonitrile
Stage #2: With sulfuric acid
73 mg
100-52-7

benzaldehyde

(E)-n-C6H13CH=CHZrCp2Cl

(E)-n-C6H13CH=CHZrCp2Cl

6940-80-3

(S)-N-benzylalaninol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 4 Angstroem molecular sieves / CH2Cl2 / 3 h / 20 °C
2: sodium borohydride / ethanol / 2 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: 4 Angstroem molecular sieves
2: NaBH4
View Scheme

1-Propanol,2-[(phenylmethyl)amino]-, (2S)- Specification

The 1-Propanol,2-[(phenylmethyl)amino]-, (2S)-, with the CAS registry number 6940-80-3, is also known as N-Benzyl-l-alaninol. This chemical's molecular formula is C10H15NO and molecular weight is 165.23. What's more, both its IUPAC name and systematic name are the same which is called (2S)-2-(Benzylamino)propan-1-ol.

Physical properties about 1-Propanol,2-[(phenylmethyl)amino]-, (2S) are: (1).ACD/LogP: 1.47; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.48; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.01; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 50.15 cm3; (15)Molar Volume: 161.9 cm3; (16)Polarizability: 19.88×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.02 g/cm3; (19)Flash Point: 120 °C; (20)Enthalpy of Vaporization: 56.16 kJ/mol; (21)Boiling Point: 292.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000848 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC[C@@H](NCc1ccccc1)C
(2) InChI: InChI=1/C10H15NO/c1-9(8-12)11-7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-/m0/s1
(3) InChIKey: PJXWCRXOPLGFLX-VIFPVBQEBR

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