CAS 4651-82-5 2-Aminothiophene-3-carbonitrile (HCID 736607)

Names & identifiers

Preferred name: 2-Aminothiophene-3-carbonitrile
IUPAC: 2-aminothiophene-3-carbonitrile
English name: 2-Amino-3-cyanothiophene
Molecular formula: C5H4N2S
Molecular weight: 124.16

Names & synonyms

2-Aminothiophene-3-carbonitrile4651-82-5DTXSID90353072RefChem:85414DTXCID40304135610-308-22-AMINO-3-CYANOTHIOPHENE2-amino-3-thiophenecarbonitrileMFCD00706298SCHEMBL164475AB1186F0239-0003

Show more names

AKOS 92285AKOS B014697Compound Fr16663AKOS BBS-00006621BUTTPARK 36\18-34ART-CHEM-BB B014697TIMTEC-BB SBB0054842-AMINIO-3-CYANOTHIOPHENE

AKOS0002002064N-807AE-641/30110042Z568207543-Thiophenecarbonitrile, 2-amino-2-amino-thiophene-3-carbonitrileBCP199832-amino-3-thenonitrile

Database identifiers

CAS: 4651-82-5
PubChem CID: 736607
DTXSID: DTXSID90353072
ChEMBL: CHEMBL5218826
EC Number: 610-308-2
Nikkaji: J65.438H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 78.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 104 · 104-108 °C
Boiling point: 318 ℃ · 318℃
Density: 1.33 · 1.33
Flash point: 146 ℃ · 146℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder to crystalline
pka: -0.28 · -0.28±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
InChIKey: XVGHZFWFGXDIOU-UHFFFAOYSA-N
SMILES: C1(N)SC=CC=1C#N
CAS DataBase Reference: 4651 · 4651-82-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-41-37/38-22
Safety Statements: 36 · 36/37-39-26
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 2934999090
risk_code: 20/21/22-36/37/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 36/37-39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P301+P312+P330-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications · 1 item

Uses2-Aminothiophene-3-carboxynitrile is a pharmaceutical intermediate. Due to its important role in immunity, HPK1 inhibitors play an important role in malignant solid tumors or hematological malignancies (such as acute myeloid leukemia, bladder epithelial carcinoma, breast cancer, colon cancer, lung cancer, pancreatic cancer, melanoma), autoimmune diseases (such as systemic lupus erythematosus, psoriatic arthritis), and inflammatory responses.