[ CAS No. 72-40-2 ] {[proInfo.proName]}

Name: 72-40-2|5-Amino-1H-imidazole-4-carboxamide hydrochloride|98%
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SKU: A224063
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2D 3D

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Quality Control of [ 72-40-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 72-40-2 ]

SDS Specification

Alternatived Products of [ 72-40-2 ]

Product Details of [ 72-40-2 ]

CAS No. :	72-40-2	MDL No. :	MFCD00012704
Formula :	C₄H₇ClN₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXCUYSMIELHIQL-UHFFFAOYSA-N
M.W :	162.58	Pubchem ID :	66146
Synonyms :	5-Aminoimidazole-4-carboxamide hydrochloride;AICA hydrochloride;5-Amino-3H-imidazole-4-carboxamide hydrochloride	Chemical Name :	5-Amino-1H-imidazole-4-carboxamide hydrochloride

Calculated chemistry of [ 72-40-2 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.05
TPSA :	97.79 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	17.7 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	8.27 mg/ml ; 0.0509 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	61.2 mg/ml ; 0.377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 72-40-2 ]

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

Application In Synthesis of [ 72-40-2 ]

* 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.

Upstream synthesis route of [ 72-40-2 ]
Downstream synthetic route of [ 72-40-2 ]

[ 72-40-2 ] Synthesis Path-Upstream 1~4

1
[ 64-17-5 ]
[ 72-40-2 ]
[ 21190-16-9 ]

Reference： [1] Journal of Fluorine Chemistry, 2008, vol. 129, # 9, p. 807 - 810

2
[ 72-40-2 ]
[ 5098-11-3 ]

Reference： [1] Patent: EP1420021, 2004, A1, . Location in patent: Page 24
[2] Patent: US2005/227933, 2005, A1, . Location in patent: Page/Page column 29

3
[ 360-97-4 ]
[ 72-40-2 ]
[ 7008-85-7 ]

Reference： [1] Patent: US2011/230658, 2011, A1,

4
[ 72-40-2 ]
[ 7693-46-1 ]
[ 85622-93-1 ]

Reference： [1] Patent: US2002/133006, 2002, A1,

[ 72-40-2 ] Synthesis Path-Downstream 1~74

1
[ 354-38-1 ]
[ 72-40-2 ]
[ 2268-14-6 ]

Reference： [1]Journal of the American Chemical Society,1958,vol. 80,p. 5744,5751

2
[ 141-53-7 ]
[ 72-40-2 ]
[ 4919-05-5 ]

Reference： [1]Journal of Biological Chemistry,1950,vol. 185,p. 439,442

3
[ 72-40-2 ]
[ 4656-86-4 ]

Reference： [1]Journal of Biological Chemistry,1951,vol. 189,p. 401,402

4
[ 72-40-2 ]
[ 541-41-3 ]
[ 59727-29-6 ]

Reference： [1]Journal of Biological Chemistry,1950,vol. 185,p. 439,442

5
[ 72-40-2 ]
[ 108-24-7 ]
[ 91026-74-3 ]

Reference： [1]Journal of Biological Chemistry,1952,vol. 194,p. 531,532

6
[ 74-83-9 ]
[ 72-40-2 ]
[ 21343-04-4 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 2139 - 2143

7
[ 74-96-4 ]
[ 72-40-2 ]
[ 67790-32-3 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 2139 - 2143

8
[ 4060-34-8 ]
[ 72-40-2 ]
[ 76054-93-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 2304 - 2309
[2]Journal of Medicinal Chemistry,1981,vol. 24,p. 947 - 954

9
[ 40510-88-1 ]
[ 72-40-2 ]
[ 118966-30-6 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 2139 - 2143

11
[ 74564-16-2 ]
[ 72-40-2 ]
5-amino-1-<<1,3-bis(benzyloxy)-2-propoxy>methyl>-1H-imidazole-4-carboxamide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 2139 - 2143

12
[ 72-40-2 ]
[ 7008-85-7 ]
[ 87614-68-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 1433 - 1436

13
[ 72-40-2 ]
[ 101542-55-6 ]

Reference： [1]Liebigs Annalen der Chemie,1986,p. 1012 - 1020

14
[ 72-40-2 ]
[ 87614-68-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 1433 - 1436

15
[ 72-40-2 ]
[ 541-41-3 ]
[ 111105-67-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 665 - 670

16
[ 72-40-2 ]
[ 108-24-7 ]
[ 96960-72-4 ]

Reference： [1]Liebigs Annalen der Chemie,1985,p. 921 - 928

17
[ 72-40-2 ]
[ 100-44-7 ]
[ 3815-69-8 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 2139 - 2143

18
[ 72-40-2 ]
[ 122-01-0 ]
[ 139109-15-2 ]

Reference： [1]Pharmazie,1991,vol. 46,p. 668 - 670

19
[ 72-40-2 ]
[ 122-04-3 ]
[ 91026-75-4 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 204 - 209
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 247 - 252

20
[ 72-40-2 ]
[ 106-94-5 ]
[ 61507-88-8 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 2139 - 2143

21
[ 72-40-2 ]
[ 104-81-4 ]
[ 117860-28-3 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 218 - 224

22
[ 72-40-2 ]
[ 79-22-1 ]
[ 55983-56-7 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 204 - 209
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 247 - 252

23
[ 72-40-2 ]
[ 79-22-1 ]
[ 55983-56-7 ]
[ 81797-91-3 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 204 - 209
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 247 - 252

24
[ 72-40-2 ]
[ 79-22-1 ]
[ 59695-49-7 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 204 - 209
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 247 - 252

25
[ 13347-35-8 ]
[ 72-40-2 ]
2-(N-benzyloxycarbonylaminomethyl)hypoxanthine [ No CAS ]

Reference： [1]Synthesis,1994,p. 1401 - 1402

26
[ 13347-35-8 ]
[ 72-40-2 ]
5-<(N-benzyloxycarbonylaminomethyl)(ethoxy)methylimino>imidazole-4-carboxamide [ No CAS ]

Reference： [1]Synthesis,1994,p. 1401 - 1402

27
[ 72-40-2 ]
C₄H₃N₄⁽¹⁵⁾NO [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1995,p. 249 - 252

28
[ 72-40-2 ]
[ 2949-22-6 ]
[ 157466-96-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675
[2]Journal of the Chemical Society. Perkin transactions I,1995,p. 2783 - 2789

29
[ 446-48-0 ]
[ 72-40-2 ]
[ 173409-61-5 ]

Reference： [1]Journal of Heterocyclic Chemistry,1995,vol. 32,p. 1417 - 1421

30
[ 1943-83-5 ]
[ 72-40-2 ]
[ 188612-57-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675
[2]Chemical Communications,1997,p. 363 - 364

31
[ 72-40-2 ]
[ 624-83-9 ]
[ 188612-53-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675
[2]Chemical Communications,1997,p. 363 - 364
[3]Journal of Organic Chemistry,1997,vol. 62,p. 7288 - 7294

32
[ 72-40-2 ]
[ 556-61-6 ]
5-(3-Methyl-thioureido)-1H-imidazole-4-carboxylic acid amide [ No CAS ]

Reference： [1]Chemical Communications,1997,p. 363 - 364

33
[ 72-40-2 ]
[ 3173-56-6 ]
[ 188612-59-1 ]

Reference： [1]Chemical Communications,1997,p. 363 - 364
[2]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

34
[ 72-40-2 ]
[ 109-90-0 ]
[ 188612-55-7 ]

Reference： [1]Chemical Communications,1997,p. 363 - 364
[2]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

35
[ 72-40-2 ]
[ 7693-46-1 ]
[ 196806-10-7 ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 7288 - 7294

36
[ 72-40-2 ]
[ 6452-47-7 ]
[ 188612-53-5 ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 7288 - 7294

37
[ 1118-02-1 ]
[ 72-40-2 ]
5-amino-1H-imidazole-1,4-dicarboxamide [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

38
[ 371-92-6 ]
[ 72-40-2 ]
4-Oxo-3-(2,2,2-trifluoro-ethyl)-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

39
[ 74829-45-1 ]
[ 72-40-2 ]
3-(methyl-d₃)-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

40
[ 72-40-2 ]
[ 71189-15-6 ]
3-Furan-2-ylmethyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

41
[ 72-40-2 ]
[ 3634-83-1 ]
1,3-bis(5-amino-4-carbamoylimidazolecarboxamidomethyl)benzene [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

42
[ 72-40-2 ]
[ 3634-83-1 ]
1,3-bis(8-carbamoyl-3,4-dihydro-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-ylmethyl)benzene [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1669 - 1675

44
[ 72-40-2 ]
[ 762-42-5 ]
8-carbamoyl-4-oxo-1,4-dihydroimidazo[1,5-a]pyrimidine-2-carboxylic acid methyl ester [ No CAS ]