CAS No.6940-80-3,N-BENZYL-L-ALANINOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6940-80-3
Name:	N-BENZYL-L-ALANINOL
Article Data:	27

Formula:	C₁₀H₁₅NO
Molecular Weight:	165.235
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;
Density:	1.02 g/cm³
Melting Point:	47-49 °C(Solv: cyclohexane (110-82-7); ligroine (8032-32-4))
Boiling Point:	292.2 °C at 760 mmHg
Flash Point:	120 °C
PSA:	32.26000
LogP:	1.54790

Synthetic route

: 7244-67-9
N-benzoyl-L-alanine methyl ester

: 6940-80-3
(S)-N-benzylalaninol

Conditions

Conditions	Yield
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

Conditions	Yield
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%

: 7585-47-9, 40297-69-6, 65491-01-2
N-benzylalanine

: 6940-80-3
(S)-N-benzylalaninol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran for 5h; Heating;	77%

: 2198-64-3
N-benzoyl-L-alanine

: 6940-80-3
(S)-N-benzylalaninol

Conditions

Conditions	Yield
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

Conditions	Yield
With L-Tartaric acid

: 7585-47-9, 40297-69-6, 65491-01-2
N-benzyl-(S)-alanine

: 6940-80-3
(S)-N-benzylalaninol

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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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