CAS 696-45-7 4-Amino-6-methoxypyrimidine (HCID 735731)

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Basic information

CAS: 696-45-7
Standard SMILES: COc1cc(N)ncn1
InChIKey: VELRBZDRGTVGGT-UHFFFAOYSA-N
Molecular formula: C5H7N3O
Average molar mass: 125.13 g/mol
Monoisotopic mass: 125.05891184

Names & identifiers

Preferred name: 4-Amino-6-methoxypyrimidine
IUPAC: 6-methoxypyrimidin-4-amine
English name: 4-Amino-6-methoxypyrimidine
Molecular formula: C5H7N3O
Molecular weight: 125.13

Names & synonyms

4-Amino-6-methoxypyrimidine696-45-76-methoxy-4-pyrimidinamineDTXSID20352811RefChem:518010DTXCID90303875626-150-26-methoxypyrimidin-4-amine4-PYRIMIDINAMINE, 6-METHOXY-6-Methoxy-pyrimidin-4-ylamineMFCD001299836-methoxypyrimidin-4-ylamine

Show more names

TIMTEC-BB SBB0042686-methoxypyrimidin-4-amin4-Amino-6-methoxypurimidine6-Methoxypyrimidine-4-amine4-aMine-6-MethoxypyriMidine

SCHEMBL5578574-AMINO-6-METHOXY PYRIMIDINEAKOS000604043PB30606PS-5407AC-162476-methoxypyrimidine-4-ylamineF1967-1296

Database identifiers

CAS: 696-45-7
PubChem CID: 735731
DTXSID: DTXSID20352811
EC Number: 626-150-2
Nikkaji: J38.377E

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 61 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 88.3

Physicochemical properties

Melting point: 157 · 157-160 °C (lit.)
Boiling point: 232.57 °C · 232.57°C (rough estimate)
Density: 1.2602 · 1.2602 (rough estimate)
refractive index: 1.619 · 1.6190 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO, Methanol
pka: 4.11 · 4.11±0.10(Predicted)
form: Crystalline Powder
color: White to yellow
InChI: 1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)
InChIKey: VELRBZDRGTVGGT-UHFFFAOYSA-N
SMILES: COc1cc(N)ncn1
CAS DataBase Reference: 696 · 696-45-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29335990
risk_code: 36/37/38-21/22-6/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses6-Methoxy-4-pyrimidinamine is used in the synthesis of carbamothiolacrylamides as selective EP2 antagonists in the treatment of neurodegenerative peripheral diseases. Also used in the preparation of PARP-1 inhibitors.