[ CAS No. 1212-53-9 ] {[proInfo.proName]}

Name: 1212-53-9|Z-Gly-OMe|97%
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Quality Control of [ 1212-53-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1212-53-9 ]

SDS Specification

Alternatived Products of [ 1212-53-9 ]

Product Details of [ 1212-53-9 ]

CAS No. :	1212-53-9	MDL No. :	MFCD00043631
Formula :	C₁₁H₁₃NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZYBBBYFLOPVOL-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	71033
Synonyms :		Chemical Name :	Z-Gly-OMe

Calculated chemistry of [ 1212-53-9 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.4
TPSA :	64.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.83 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	1.07 mg/ml ; 0.00479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.207 mg/ml ; 0.000929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Safety of [ 1212-53-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1212-53-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1212-53-9 ]

[ 1212-53-9 ] Synthesis Path-Downstream 1~88

1
[ 186581-53-3 ]
[ 1138-80-3 ]
[ 1212-53-9 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 87 - 93
[2]Journal of Medicinal Chemistry,1998,vol. 41,p. 24 - 30
[3]Helvetica Chimica Acta,1955,vol. 38,p. 1342,1345
[4]Bulletin de la Societe Chimique de France,1975,p. 793 - 799

2
[ 1212-53-9 ]
[ 5680-83-1 ]

Yield	Reaction Conditions	Operation in experiment
69%	With hydrazine hydrate; In ethanol; for 3h;Reflux;	General procedure: The ester (10.0 mmol) was added in small portions to a solution of hydrazinehydrate (40.0 mmol) in 3.0 mL of ethanol. After refluxing for 3?6.5 h, the residuewas concentrated in vacuum and purified by column chromatography.

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 6591 - 6594
[2]Beilstein Journal of Organic Chemistry,2016,vol. 12,p. 2865 - 2872
[3]Beilstein Journal of Organic Chemistry,2017,vol. 13,p. 2596 - 2602
[4]Chemical Communications,2012,vol. 48,p. 5772 - 5774
[5]Journal of Biological Chemistry,1951,vol. 188,p. 251,260

3
[ 1212-53-9 ]
[ 141-43-5 ]
[ 4815-67-2 ]

Reference： [1]Helvetica Chimica Acta,1955,vol. 38,p. 1342,1345

4
[ 67-56-1 ]
[ 7444-16-8 ]
[ 1212-53-9 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1964,vol. 83,p. 345 - 363

5
[ 27282-18-4 ]
[ 1212-53-9 ]

Reference： [1]Chemische Berichte,1970,vol. 103,p. 1655 - 1708

6
[ 1212-53-9 ]
[ 113-00-8 ]
[ 4172-40-1 ]

Reference： [1]Canadian Journal of Chemistry,1965,vol. 43,p. 3103 - 3105

7
[ 41844-56-8 ]
[ 1138-80-3 ]
[ 1212-53-9 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1974,vol. 47,p. 471 - 475

8
[ 614-45-9 ]
[ 1212-53-9 ]
[ 100391-80-8 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1991,p. 1475 - 1476

9
[ 61841-26-7 ]
[ 1212-53-9 ]
[ 111610-55-0 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 1629 - 1632

10
[ 1212-53-9 ]
[ 76513-69-4 ]
[ 133473-88-8 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 3715 - 3719

11
[ 1212-53-9 ]
[ 109057-28-5 ]
[ 112982-79-3 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1987,vol. 52,p. 2309 - 2316

12
[ 1212-53-9 ]
(S)-2-Amino-5-methyl-hex-4-en-3-one [ No CAS ]
[((S)-1,4-Dimethyl-2-oxo-pent-3-enylcarbamoyl)-methyl]-carbamic acid benzyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250

13
[ 1212-53-9 ]
[ 147851-98-7 ]
3-(2-Benzyloxycarbonylamino-acetylamino)-2-hydroxy-propionic acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250

14
[ 1212-53-9 ]
(S)-4-Amino-5-phenyl-pent-1-en-3-ol [ No CAS ]
[((1S,2R)-1-Benzyl-2-hydroxy-but-3-enylcarbamoyl)-methyl]-carbamic acid benzyl ester [ No CAS ]
[((1S,2S)-1-Benzyl-2-hydroxy-but-3-enylcarbamoyl)-methyl]-carbamic acid benzyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250

15
[ 1212-53-9 ]
(R)-3-Amino-2-hydroxy-4-phenyl-butyric acid methyl ester [ No CAS ]
(2R,3R)-3-(2-Benzyloxycarbonylamino-acetylamino)-2-hydroxy-4-phenyl-butyric acid methyl ester [ No CAS ]
(2R,3S)-3-(2-Benzyloxycarbonylamino-acetylamino)-2-hydroxy-4-phenyl-butyric acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250

16
[ 1212-53-9 ]
[ 209174-37-8 ]
(2S,3S)-3-(2-Benzyloxycarbonylamino-acetylamino)-2-hydroxy-4-phenyl-butyric acid methyl ester [ No CAS ]
(2R,3S)-3-(2-Benzyloxycarbonylamino-acetylamino)-2-hydroxy-4-phenyl-butyric acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250
[2]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250

17
[ 1212-53-9 ]
[ 139163-87-4 ]
(2R,3S)-3-(2-Benzyloxycarbonylamino-acetylamino)-2-hydroxy-4-phenyl-butyric acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250

18
[ 1212-53-9 ]
(6S)-5-oxo-6-amino-7-phenylheptanoic acid [ No CAS ]
(S)-6-(2-Benzyloxycarbonylamino-acetylamino)-5-oxo-7-phenyl-heptanoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 1247 - 1250

19
[ 1212-53-9 ]
[ 89270-72-4 ]
Z-N-Benzyl-2-pyrrolidinyliden-benzyloxycarbonylaminoessigsaeuremethylester [ No CAS ]

Reference： [1]Archiv der Pharmazie,1988,vol. 321,p. 491 - 496

20
[ 1212-53-9 ]
[ 129778-98-9 ]

Reference： [1]Synthetic Communications,1996,vol. 26,p. 1545 - 1554
[2]Chemistry Letters,1990,p. 577 - 580

21
[ 1212-53-9 ]
[ 762-04-9 ]
[ 114157-08-3 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 537 - 542

22
[ 1212-53-9 ]
[ 107-02-8 ]
[ 101641-50-3 ]

Reference： [1]Tetrahedron Letters,1988,vol. 29,p. 3109 - 3110

23
[ 50-00-0 ]
[ 999-83-7 ]
[ 1212-53-9 ]
[Benzyloxycarbonyl-(ethoxy-methyl-phosphinothioylsulfanylmethyl)-amino]-acetic acid methyl ester [ No CAS ]

Reference： [1]Russian Chemical Bulletin,1994,vol. 43,p. 1231 - 1238
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1994,p. 1294 - 1301

24
[ 1212-53-9 ]
[ 2748-02-9 ]
[ 35010-98-1 ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 2216 - 2226

25
[ 67-56-1 ]
[ 7535-72-0 ]
[ 17331-93-0 ]
[ 1421-69-8 ]
[ 1212-53-9 ]
[ 1138-80-3 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 2343 - 2346

26
[ 67-56-1 ]
[ 7535-72-0 ]
[ 1421-69-8 ]
[ 1212-53-9 ]
[ 1138-80-3 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 2343 - 2346

27
[ 7535-72-0 ]
[ 17331-93-0 ]
[ 1421-69-8 ]
[ 1212-53-9 ]
[ 1138-80-3 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 2343 - 2346

28
[ 7535-72-0 ]
[ 1421-69-8 ]
[ 1212-53-9 ]
[ 1138-80-3 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 2343 - 2346

29
[ 1212-53-9 ]
[ 949-90-6 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 6591 - 6594
[2]Journal of Combinatorial Chemistry,2010,vol. 12,p. 248 - 254

30
[ 1212-53-9 ]
[ 2687-43-6 ]
[ 25983-70-4 ]

Reference： [1]Journal of Organic Chemistry,1995,vol. 60,p. 8084 - 8085

31
[ 67-56-1 ]
[ 1138-80-3 ]
[ 1212-53-9 ]

Yield	Reaction Conditions	Operation in experiment
99%	With thionyl chloride; at 0℃; for 2h;Inert atmosphere;	A 300-mL three-necked round-bottomed flask equipped with a magnetic stirring bar and fitted with a dropping funnel was charged with N-Cbz-glycine (2.50g, 12.0mmol) and methanol (60mL). The flask was cooled to 0°C, and thionyl chloride (1.20mL, 16.5mmol, 1.4equiv) was added to the vigorously stirred solution over a period of 10min. The mixture was stirred for additional 2h, after which time TLC (ethyl acetate) indicated complete consumption of the starting N-Cbz-glycine. The reaction mixture was concentrated under reduced pressure to give a crude material, which was purified by silica gel column chromatography (ethyl acetate) to afford N-Cbz-glycine methyl ester (2.66g, 11.9mmol, 99percent) as a colorless oil. Rf=0.55 (ethyl acetate). 1H NMR (400MHz, CDCl3): delta 7.32?7.18 (m, 5H), 5.58 (br s, 1H), 5.02 (s, 2H), 3.84 (d, 2H, J=5.6Hz), 3.62 (s, 3H). 13C NMR (100MHz, CDCl3): delta 170.4, 156.2, 136.1, 128.2, 127.9, 127.8, 66.7, 51.9, 42.3. IR (neat, cm?1): 3337, 2953, 1701, 1508, 1443, 1364, 1207, 1051, 1004. HRMS-EI calcd for C11H13NO4 (M+) 223.0845; found 223.0833.

Reference： [1]Chemical Communications,2010,vol. 46,p. 2641 - 2643
[2]Tetrahedron,2013,vol. 69,p. 10946 - 10954
[3]Journal of Organic Chemistry,1995,vol. 60,p. 7072 - 7074
[4]Journal of Heterocyclic Chemistry,1999,vol. 36,p. 225 - 235
[5]Heterocycles,2008,vol. 75,p. 2477 - 2491
[6]Applied Organometallic Chemistry,2015,vol. 29,p. 661 - 667

32
[ 616-34-2 ]
[ 173300-84-0 ]
[ 1212-53-9 ]
1-Benzyloxycarbonyl-3,4,5,6-tetrahydropyrimidine-2-thione [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1995,p. 2953 - 2954

33
[ 129778-98-9 ]
[ 1212-53-9 ]

Reference： [1]Synthetic Communications,1996,vol. 26,p. 1545 - 1554

34
[ 129778-98-9 ]
[ 67-63-0 ]
[ 1212-53-9 ]
[ 36124-95-5 ]

Reference： [1]Synthetic Communications,1996,vol. 26,p. 1545 - 1554

35
[ 1212-53-9 ]
[ 538-51-2 ]
(4S,5R)-2-Oxo-1,5-diphenyl-imidazolidine-4-carboxylic acid [ No CAS ]
(4S,5R)-2-Oxo-1,5-diphenyl-imidazolidine-4-carboxylic acid amide [ No CAS ]

Reference： [1]Organic Preparations and Procedures International,1996,vol. 28,p. 333 - 338

36
[ 1212-53-9 ]
[ 1138-80-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1997,p. 1623 - 1627

37
[ 58091-08-0 ]
[ 20194-18-7 ]
[ 1212-53-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1997,p. 1623 - 1627

38
[ 67-56-1 ]
C₂₂H₃₈NO₁₀P₃ [ No CAS ]
[ 1212-53-9 ]
[ 204853-60-1 ]

Reference： [1]European Journal of Inorganic Chemistry,1998,p. 361 - 366

39
[ 5815-08-7 ]
[ 1212-53-9 ]
[ 219739-90-9 ]

Reference： [1]Heterocycles,2012,vol. 85,p. 1089 - 1103
[2]Journal of Heterocyclic Chemistry,1999,vol. 36,p. 225 - 235
[3]Heterocycles,2008,vol. 75,p. 2477 - 2491

42
[ 24424-99-5 ]
[ 1212-53-9 ]
[ 31954-27-5 ]

Reference： [1]Chemistry Letters,2000,p. 780 - 781

43
[ 110-05-4 ]
[ 1212-53-9 ]
[ 108-88-3 ]
[ 64562-95-4 ]
[ 32563-40-9 ]

Reference： [1]Tetrahedron Letters,2000,vol. 41,p. 7121 - 7124

44
[ 1212-53-9 ]
[ 10466-61-2 ]
[ 7535-72-0 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 87 - 93

45
[ 1212-53-9 ]
[ 108-88-3 ]
[ 64562-95-4 ]
[ 32563-40-9 ]
[ 103-29-7 ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 8115 - 8124

46
[ 110-89-4 ]
[ 1212-53-9 ]
[ 3886-37-1 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 3439 - 3443

47
[ 67-56-1 ]
[ 67089-92-3 ]
[ 133010-18-1 ]
[ 869002-29-9 ]
[ 1212-53-9 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10018 - 10035

48
[ 674-82-8 ]
[ 1212-53-9 ]
methyl [N-(benzyloxycarbonyl)-N-(1,3-dioxobutyl)amino]acetate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 8140 - 8145

49
Phosphoric acid diethyl ester (R)-3-methyl-1-vinyl-butyl ester [ No CAS ]
[ 1212-53-9 ]
(E)-(S)-2-Benzyloxycarbonylamino-7-methyl-oct-4-enoic acid methyl ester [ No CAS ]
(E)-(R)-2-Benzyloxycarbonylamino-7-methyl-oct-4-enoic acid methyl ester [ No CAS ]
(2S,3S)-2-Benzyloxycarbonylamino-5-methyl-3-vinyl-hexanoic acid methyl ester [ No CAS ]
(2R,3R)-2-Benzyloxycarbonylamino-5-methyl-3-vinyl-hexanoic acid methyl ester [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 3072 - 3075

50
Phosphoric acid diethyl ester (R)-1-vinyl-butyl ester [ No CAS ]
[ 1212-53-9 ]
(2R,3R)-2-Benzyloxycarbonylamino-3-vinyl-hexanoic acid methyl ester [ No CAS ]
(E)-2-Benzyloxycarbonylamino-oct-4-enoic acid methyl ester [ No CAS ]
(2S,3R)-2-Benzyloxycarbonylamino-3-vinyl-hexanoic acid methyl ester [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 3072 - 3075

51
[ 83-07-8 ]
[ 1212-53-9 ]
[ 35046-18-5 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 3371 - 3374

52
[ 1212-53-9 ]
methyl [N-(benzyloxycarbonyl)-N-(4-oxopentanoyl)amino]acetate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 8140 - 8145

53
[ 1212-53-9 ]
3-acetyl-1-benzyloxycarbonyl-5-methoxycarbonyl-2-methylpyrrole [ No CAS ]