CAS 1012785-51-1 2,4-Dichloro-5-iodo-7H-pyrrolo(2,3-d)pyrimidine (HCID 57415902)

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Basic information

CAS: 1012785-51-1
Standard SMILES: Clc1nc(Cl)c2c(I)c[nH]c2n1
InChIKey: RIRSSBIXHXMTLS-UHFFFAOYSA-N
Molecular formula: C6H2Cl2IN3
Average molar mass: 313.91 g/mol
Monoisotopic mass: 312.86705

Names & identifiers

Preferred name: 2,4-Dichloro-5-iodo-7H-pyrrolo(2,3-d)pyrimidine
IUPAC: 2,4-dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
English name: 2,4-Dichloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
Molecular formula: C6H2Cl2IN3
Molecular weight: 313.91

Names & synonyms

2,4-DICHLORO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDINE1012785-51-1DTXSID607255852,4-Dichloro-5-iodo-7H-pyrrolo(2,3-d)pyrimidineRefChem:246239DTXCID50676330813-160-9MFCD131893647H-Pyrrolo[2,3-d]pyrimidine, 2,4-dichloro-5-iodo-SCHEMBL1017711AKOS016001612CS-W005702

Show more names

RW40632,4-Dichloro-5-iodo-7H-py...2,4-DICHLORO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN

SB10375DS-11442SY058440AM10272FT-0742010SCHEMBL2208829CHEMBL6192345DA-16381

Database identifiers

CAS: 1012785-51-1
PubChem CID: 57415902
DTXSID: DTXSID60725585
ChEMBL: CHEMBL6192345
EC Number: 813-160-9
Nikkaji: J2.613.864G

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Physicochemical properties

Melting point: 224 °C · 224 °C(Solv: dichloromethane (75-09-2))
Density: 2.337 · 2.337±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 8.78 · 8.78±0.50(Predicted)
form: powder
color: Light yellow
CAS DataBase Reference: 1012785 · 1012785-51-1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 260 · P260-P280-P301+P310
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.