CAS 1614-12-6|1-Benzotriazolamine|1-氨基苯并三唑|1H-1,2,3-benzotriazol-1-amine|1,2,3-benzotriazol-1-amine|1-苯并三唑胺|ABT|1-Aminobenzotriazole|1-Amino-1H-benzotriazole 97%|1H-Benzotriazol-1-amine|1...

General Information

Structure

Molecular Formula

C₆H₆N₄

Molecular Mass

134.13864

Exact Mass

134.05924621

Charge

InChI

InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2

InChIKey

JCXKHYLLVKZPKE-UHFFFAOYSA-N

Canonic Smiles

Nn1nnc2c1cccc2

Isomeric Smiles

n1nc2c(cccc2)n1N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.3356661

LogD (pH = 7.4)

0.33568296

Log P

0.33568317

Molar Refractivity

48.8615

Polarizability

14.902535

Polar Surface Area

56.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1-Benzotriazolamine1-氨基苯并三唑1-苯并三唑胺ABT1-Aminobenzotriazole1-Amino-1H-benzotriazole 97%1H-Benzotriazol-1-amine1-AMINOBENZOTRIAZOLE

IUPAC name

1H-1,2,3-benzotriazol-1-amine

IUPAC Traditional name

1,2,3-benzotriazol-1-amine

Names and Identifiers

Registration numbers

CAS Number

1614-12-6

Beilstein Number

607843

MDL Number

MFCD00132902

PubChem SID

2484581524278226162076786

PubChem CID

1367

Registration numbers

Properties

Physical Property

Melting Point

81-84°C

81-84 °C(lit.)

81-84 °C

Pharmacology Properties

Gene Information

human ... CYP1A2(1544)

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02159861

Purity: 99%
Suicide inhibitor of cytochrome P-450 and chloroperoxidase. Oxidative drug metabolism inhibitor in in vivo studies.

Sigma Aldrich

A3940

Biochem/physiol Actions
细胞色素 P450 和氯过氧化物酶的自杀抑制剂。
包装
250 mg in glass bottle
50 mg in poly bottle

386375

Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.

07035

Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.
Other Notes
Starting material for generating benzyne with Pb(OAc)41,2,3

Molecule Details

References

PubChem Literature

From Data Sources

• Matthews, J.M., et al., J. Pharmacol. Exp. Ther. , 235 : 186, (1985).

• Mugford, C.A., et al., Fundam. Appl. Toxicol. , 19 : 43, (1992).

• Mico, B.A., et al., Biochem. Toxicol. , 37 : 2515, (1988).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

1-Benzotriazolamine1-氨基苯并三唑1-苯并三唑胺ABT1-Aminobenzotriazole1-Amino-1H-benzotriazole 97%1H-Benzotriazol-1-amine1-AMINOBENZOTRIAZOLE

IUPAC name

1H-1,2,3-benzotriazol-1-amine

IUPAC Traditional name

1,2,3-benzotriazol-1-amine

Registration numbers

CAS Number

1614-12-6

Beilstein Number

607843

MDL Number

MFCD00132902

PubChem SID

2484581524278226162076786

PubChem CID

1367

Properties

Physical Property

Melting Point

81-84°C

81-84 °C(lit.)

81-84 °C

Pharmacology Properties

Gene Information

human ... CYP1A2(1544)

Molecule Details

MP Biomedicals

02159861

Purity: 99%
Suicide inhibitor of cytochrome P-450 and chloroperoxidase. Oxidative drug metabolism inhibitor in in vivo studies.

Sigma Aldrich

A3940

Biochem/physiol Actions
细胞色素 P450 和氯过氧化物酶的自杀抑制剂。
包装
250 mg in glass bottle
50 mg in poly bottle

386375

Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.

07035

Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.
Other Notes
Starting material for generating benzyne with Pb(OAc)41,2,3

References

PubChem Literature

From Data Sources

• Matthews, J.M., et al., J. Pharmacol. Exp. Ther. , 235 : 186, (1985).

• Mugford, C.A., et al., Fundam. Appl. Toxicol. , 19 : 43, (1992).

• Mico, B.A., et al., Biochem. Toxicol. , 37 : 2515, (1988).

Bioactivity

PubChem BioAssay

Molecule

ID:89931